466	762	778	0:SP3_SP2_SPD5	C[6]	C[6,6]	C[3x3,4,3x5,14x6]	5:3:3:1:	4:4:3:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[6,6]-3:C[6,6]-3:H-1:	C[6]-4:C[6,6]-4:C[6]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[6]-4:	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6,6]C[6,6]C[6])2(H)	C[6,6](C[6]C[3x3,4,3x5,14x6]C[6,6]H)(C[6,6]C[6]N[6]Zr)(C[6]C[6]H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[6,6]2H)	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6,6]C[6,6]C[6])2(H){1|Zr<14>,1|C<5>,1|N<3>,4|C<3>,5|B<6>,6|H<1>}	C[6,6](C[6]C[3x3,4,3x5,14x6]C[6,6]H)(C[6,6]C[6]N[6]Zr)(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>,4|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[6,6]2H){1|Zr<14>,1|B<6>,2|C<3>,2|C<4>,5|H<1>}	115.0770	0.000	1	115.0770	0.000	1	115.0770	0.000	1	115.0770	0.000	1	115.0770	0.000	1	112.8073	5.742	3
466	762	778	0:SP3_SP2_SPD5	C[6]	C[6]	C[3x3,4,3x5,14x6]	5:4:3:1:	4:3:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[4,6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[6]-4:	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4,6]C[5x3,4,5x5,20x6]C[4]C[6])(C[6]C[6]H)(H)	C[6](C[6]C[3x3,4,3x5,14x6]C[4,6]H)(C[6]C[6]H)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[4,6]C[6]H)	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4,6]C[5x3,4,5x5,20x6]C[4]C[6])(C[6]C[6]H)(H){1|C<3>,1|C<5>,1|C<6>,8|H<1>,9|B<6>}	C[6](C[6]C[3x3,4,3x5,14x6]C[4,6]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|C<6>,1|H<1>,4|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[4,6]C[6]H){1|B<6>,1|C<4>,1|C<6>,2|C<3>,7|H<1>}	113.0430	0.000	1	113.0430	0.000	1	113.0430	0.000	1	113.0430	0.000	1	111.6725	3.757	2	112.8073	5.742	3
466	762	778	0:SP3_SP2_SPD5	C[6]	C[6]	C[3x3,4,3x5,14x6]	5:4:4:3:	4:4:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[4]-4:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[6]-4:	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2H)(C[6]C[6]HH)(C[6]C[6]H)	C[6](C[6]C[3x3,4,3x5,14x6]C[4]C[6])(C[6]C[6]HH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[4]C[6]2)	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2H)(C[6]C[6]HH)(C[6]C[6]H){1|C<5>,2|C<3>,2|C<4>,5|B<6>,9|H<1>}	C[6](C[6]C[3x3,4,3x5,14x6]C[4]C[6])(C[6]C[6]HH)(H){1|C<3>,2|C<4>,4|B<6>,5|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[4]C[6]2){1|B<6>,2|C<3>,3|C<4>,9|H<1>}	110.3020	0.000	1	110.3020	0.000	1	110.3020	0.000	1	110.3020	0.000	1	111.6725	3.757	2	112.8073	5.742	3
466	762	786	6:SP3_SP2_SP3	C[6]	C[6]	B[5,6]	4:3:1:1:	4:3:4:	3:3:4:4:	B[5,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[5,6a]-3:C[5,6a]-3:C[6]-4:P[6]-4:	C[6](B[5,6]C[5,6a]2P[6])(C[6]C[6]C)(H)2	C[6](C[6]B[5,6]HH)(C[6]C[6]C)(CH3)	B[5,6](C[5,6a]C[5,6a]C[6a])2(C[6]C[6]HH)(P[6]C[6]CC)	C[6](B[5,6]C[5,6a]2P[6])(C[6]C[6]C)(H)2{4|C<3>,4|C<4>}	C[6](C[6]B[5,6]HH)(C[6]C[6]C)(CH3){1|P<4>,2|C<3>,2|H<1>}	B[5,6](C[5,6a]C[5,6a]C[6a])2(C[6]C[6]HH)(P[6]C[6]CC){1|C<4>,4|H<1>,5|C<3>}	121.8140	0.000	1	121.8140	0.000	1	121.8140	0.000	1	121.8140	0.000	1	121.8140	0.000	1	121.8140	0.000	1
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[3x6]	Cl	3:3:3:1:	3:3:4:	4:	C[6,6,6a]-3:C[6,6,6a]-3:C[3x6]-3:Cl-1:	C[5,6,6]-3:C[5,6,6]-3:C[3x6]-4:	C[3x6]-4:	C[3x6](C[6,6,6a]C[5,6,6a]C[6,6,6a])2(C[3x6]C[5,6,6]2)(Cl)	C[3x6](C[5,6,6]C[5,5,6]C[5,6,6])2(C[3x6]C[6,6,6a]2Cl)	Cl(C[3x6]C[6,6,6a]2C[3x6])	C[3x6](C[6,6,6a]C[5,6,6a]C[6,6,6a])2(C[3x6]C[5,6,6]2)(Cl){4|C<4>,5|C<3>}	C[3x6](C[5,6,6]C[5,5,6]C[5,6,6])2(C[3x6]C[6,6,6a]2Cl){3|Cl<1>,4|C<3>,5|C<4>}	Cl(C[3x6]C[6,6,6a]2C[3x6])	105.9290	0.000	1	105.9290	0.000	1	105.9290	0.000	1	105.9290	0.000	1	110.6237	16.620	3	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[3x6]	Cl	3:3:3:1:	4:3:2:	4:	C[3x6]-3:C[3x6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[3x6]-3:C[6]-2:	C[3x6]-4:	C[3x6](C[3x6]C[3x6]C[6])2(C[6,6]C[6,6]C)(Cl)	C[3x6](C[3x6]C[3x6]C[6,6]Cl)(C[3x6]C[3x6]C[6])(C[6]C[6])	Cl(C[3x6]C[3x6]2C[6,6])	C[3x6](C[3x6]C[3x6]C[6])2(C[6,6]C[6,6]C)(Cl){2|C<3>,4|C<2>}	C[3x6](C[3x6]C[3x6]C[6,6]Cl)(C[3x6]C[3x6]C[6])(C[6]C[6]){2|C<2>,3|C<3>}	Cl(C[3x6]C[3x6]2C[6,6])	112.9710	0.424	2	112.9710	0.180	2	112.9710	0.180	2	112.9710	0.180	2	110.6237	16.620	3	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	3:3:3:1:	4:3:3:	4:	C[3x6]-3:C[3x6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:C-3:	C[3x6]-4:	C[3x6](C[3x6]C[3x6]C[6])2(C[6,6]C[6,6]C)(Cl)	C[6,6](C[3x6]C[3x6]2Cl)(C[6,6]C[3x6]C)(COO)	Cl(C[3x6]C[3x6]2C[6,6])	C[3x6](C[3x6]C[3x6]C[6])2(C[6,6]C[6,6]C)(Cl){2|C<3>,4|C<2>}	C[6,6](C[3x6]C[3x6]2Cl)(C[6,6]C[3x6]C)(COO){2|C<2>,2|C<3>}	Cl(C[3x6]C[3x6]2C[6,6])	111.9770	0.000	1	111.9770	0.000	1	111.9770	0.000	1	111.9770	0.000	1	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[5,6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[5,6,6]Cl)(C[6,6]C[6,6]Cl)(Cl)	C[6,6](C[3x6]C[3x6]C[6,6]Cl)(C[5,6,6]C[5,3x6]C[5])(Cl)	Cl(C[3x6]C[3x6]C[6,6]2)	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[5,6,6]Cl)(C[6,6]C[6,6]Cl)(Cl){1|Cl<1>,1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]Cl)(C[5,6,6]C[5,3x6]C[5])(Cl){1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	Cl(C[3x6]C[3x6]C[6,6]2)	113.1310	0.429	2	113.1310	0.184	2	113.1310	0.184	2	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[5,6,6]Cl)(C[6,6]C[6,6]Cl)(Cl)	C[6,6](C[3x6]C[3x6]C[6,6]Cl)(C[6,6]C[5,3x6]Cl)(Cl)	Cl(C[3x6]C[3x6]C[6,6]2)	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[5,6,6]Cl)(C[6,6]C[6,6]Cl)(Cl){1|Cl<1>,1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]Cl)(C[6,6]C[5,3x6]Cl)(Cl){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	Cl(C[3x6]C[3x6]C[6,6]2)	113.1760	0.013	2	113.1760	0.000	2	113.1760	0.000	2	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	Cl(C[3x6]C[6,6]3)	114.6607	0.222	3	114.1198	0.407	6	114.2664	0.306	9	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	Cl(C[3x6]C[6,6]3)	113.5790	0.301	3	114.1198	0.407	6	114.2664	0.306	9	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,2|H<1>}	Cl(C[3x6]C[6,6]3)	114.5597	0.114	3	114.5597	0.013	3	114.2664	0.306	9	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:O-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]O)(O)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]O)(O){2|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	Cl(C[3x6]C[6,6]3)	110.4527	0.174	3	110.4527	0.030	3	110.6642	0.249	6	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:O-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]O)(O)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]O)(O){2|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	Cl(C[3x6]C[6,6]3)	110.8757	0.676	3	110.8757	0.457	3	110.6642	0.249	6	112.8946	2.830	19	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:3:2:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:O-2:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[3x6]O)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]H)(OC)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[3x6]O)(C[6,6]C[6,6]O)(Cl){1|C<4>,2|O<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]H)(OC){1|O<1>,2|C<3>,3|C<4>}	Cl(C[3x6]C[6,6]3)	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[3x6]-4:O-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[3x6]O)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[3x6]O[6]2)(C[3x6]C[6,6]2Cl)(O)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[3x6]O)(C[6,6]C[6,6]O)(Cl){1|C<4>,2|O<2>,3|H<1>}	C[6,6](C[3x6]C[3x6]O[6]2)(C[3x6]C[6,6]2Cl)(O){1|O<2>,2|C<4>,5|C<3>}	Cl(C[3x6]C[6,6]3)	109.5030	0.000	1	109.5030	0.000	1	109.5030	0.000	1	109.9000	0.633	4	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:3:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-4:O-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]OO)(O)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]Cl)(C[6,6]C[6,6]O)(Cl){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]OO)(O){2|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	Cl(C[3x6]C[6,6]3)	110.0323	0.919	3	110.0323	0.844	3	110.0323	0.844	3	109.9000	0.633	4	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:4:3:1:	4:2:1:	4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:N[6,6]-2:Cl-1:	C[3x6]-4:	C[3x6](C[5,6,6]C[5,6,6]C[5,6a]H)2(C[6,6]N[6,6]Cl)(Cl)	C[6,6](C[3x6]C[5,6,6]2Cl)(N[6,6]C[3x6])(Cl)	Cl(C[3x6]C[5,6,6]2C[6,6])	C[3x6](C[5,6,6]C[5,6,6]C[5,6a]H)2(C[6,6]N[6,6]Cl)(Cl){2|H<1>,3|C<4>,4|C<3>}	C[6,6](C[3x6]C[5,6,6]2Cl)(N[6,6]C[3x6])(Cl){1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	Cl(C[3x6]C[5,6,6]2C[6,6])	115.3320	0.000	1	115.3320	0.000	1	115.3320	0.000	1	115.3320	0.000	1	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:4:3:1:	4:3:1:	4:	C[4x6]-4:C[4x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[4x6]C[3x6]C[4x6]H)2(C[6,6]C[6,6]Cl)(Cl)	C[6,6](C[3x6]C[4x6]2Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[4x6]2C[6,6])	C[3x6](C[4x6]C[3x6]C[4x6]H)2(C[6,6]C[6,6]Cl)(Cl){1|Cl<1>,2|C<3>,4|H<1>,5|C<4>}	C[6,6](C[3x6]C[4x6]2Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,2|H<1>,4|C<4>}	Cl(C[3x6]C[4x6]2C[6,6])	113.1390	0.313	2	113.1390	0.098	2	113.1390	0.098	2	113.1720	0.323	11	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:4:3:1:	4:3:1:	4:	C[4x6]-4:C[6,6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(Cl)	C[6,6](C[3x6]C[4x6]C[6,6]Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[4x6]C[6,6]2)	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(Cl){1|Cl<1>,1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[3x6]C[4x6]C[6,6]Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,3|C<4>,3|H<1>}	Cl(C[3x6]C[4x6]C[6,6]2)	113.0100	0.086	2	112.8568	0.159	6	112.8568	0.159	6	113.1720	0.323	11	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:4:3:1:	4:3:1:	4:	C[4x6]-4:C[6,6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(Cl)	C[6,6](C[3x6]C[4x6]C[6,6]Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[4x6]C[6,6]2)	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]Cl)(Cl){1|Cl<1>,4|C<4>,4|H<1>}	C[6,6](C[3x6]C[4x6]C[6,6]Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,3|C<4>,3|H<1>}	Cl(C[3x6]C[4x6]C[6,6]2)	112.7802	0.488	4	112.8568	0.159	6	112.8568	0.159	6	113.1720	0.323	11	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	Cl	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]OO)(C[6,6]C[6,6]Cl)(Cl)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl)	Cl(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]OO)(C[6,6]C[6,6]Cl)(Cl){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]Cl)(Cl){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|O<2>}	Cl(C[3x6]C[6,6]3)	113.8243	0.483	3	113.8243	0.233	3	113.8243	0.233	3	113.1720	0.323	11	112.7218	2.764	37	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[4x6]	C[6,6]	Cl	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[3x6]-4:C[6,6]-3:Cl-1:	C[4x6]-4:N[6,6]-3:O-1:	C[4x6]-4:	C[4x6](C[3x6]C[6,6]C[6]H)2(C[6,6]N[6,6]O)(Cl)	C[6,6](C[4x6]C[3x6]2Cl)(N[6,6]C[3x6]H)(O)	Cl(C[4x6]C[3x6]2C[6,6])	C[4x6](C[3x6]C[6,6]C[6]H)2(C[6,6]N[6,6]O)(Cl){1|C<4>,1|O<2>,9|H<1>}	C[6,6](C[4x6]C[3x6]2Cl)(N[6,6]C[3x6]H)(O){1|Cl<1>,2|H<1>,4|C<4>}	Cl(C[4x6]C[3x6]2C[6,6])	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6,6]	C[6,6]	Cl	3:4:4:1:	4:4:1:	4:	C[6,6]-3:C[6]-4:C[6]-4:Cl-1:	C[6,6]-4:C[6,6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]O)(C[6]C[5,6]CH)(C[6]N[6]HH)(Cl)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2Cl)(O)	Cl(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6,6]O)(C[6]C[5,6]CH)(C[6]N[6]HH)(Cl){2|C<3>,4|C<4>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2Cl)(O){1|N<2>,1|N<3>,2|C<4>,5|H<1>}	Cl(C[6,6]C[6,6]C[6]2)	110.3890	0.000	1	110.3890	0.000	1	110.3890	0.000	1	110.3890	0.000	1	110.3890	0.000	1	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6,6]	C[6]	Cl	4:3:3:1:	3:4:1:	4:	C[6,6]-4:C[6]-3:C[6]-3:Cl-1:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]O)(Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Cl)(O)	Cl(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]O)(Cl){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Cl)(O){1|O<1>,2|C<4>,2|O<2>,3|C<3>}	Cl(C[6,6]C[6,6]C[6]2)	103.7370	0.000	1	103.7370	0.000	1	103.7370	0.000	1	103.7370	0.000	1	105.0614	4.076	5	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6,6]	C[6]	Cl	4:3:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-3:C[6]-3:Cl-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]O)(Cl)	C[6](C[6,6]C[6,6]C[6]Cl)(C[6]C[6]HH)(O)	Cl(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]O)(Cl){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]Cl)(C[6]C[6]HH)(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	Cl(C[6,6]C[6,6]C[6]2)	103.6690	0.000	1	103.6690	0.000	1	103.6690	0.000	1	103.6690	0.000	1	105.0614	4.076	5	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6,6]	C[6]	Cl	4:3:4:1:	3:4:1:	4:	C[6,6]-4:C[6]-3:C[6]-4:Cl-1:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]HH)(Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Cl)(O)	Cl(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]HH)(Cl){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Cl)(O){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	Cl(C[6,6]C[6,6]C[6]2)	108.4530	0.000	1	108.4530	0.000	1	108.4530	0.000	1	108.4530	0.000	1	105.0614	4.076	5	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6,6]	C[6]	Cl	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-3:Cl-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3,6]C[6,6]O)(C[6,6]C[6,6a]O[6]O)(C[6]N[6]O)(Cl)	C[6](C[6,6]C[6,6]2Cl)(N[6]C[6,6a]C)(O)	Cl(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[3,6]C[6,6]O)(C[6,6]C[6,6a]O[6]O)(C[6]N[6]O)(Cl){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]2Cl)(N[6]C[6,6a]C)(O){2|C<3>,2|C<4>,3|O<2>}	Cl(C[6,6]C[6,6]2C[6])	105.3880	0.000	1	105.3880	0.000	1	105.3880	0.000	1	105.3880	0.000	1	105.0614	4.076	5	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6,6]	C[6]	Cl	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-3:Cl-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(Cl)	C[6](C[6,6]C[6,6]2Cl)(C[6]C[5,6]HH)(O)	Cl(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(Cl){2|C<4>,3|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]2Cl)(C[6]C[5,6]HH)(O){1|H<1>,3|C<3>,4|C<4>}	Cl(C[6,6]C[6,6]2C[6])	104.0600	0.000	1	104.0600	0.000	1	104.0600	0.000	1	104.0600	0.000	1	105.0614	4.076	5	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6,6]	Cl	3:4:1:1:	3:3:4:	4:	C[6,6]-3:C[6]-4:Cl-1:H-1:	C[6,6]-3:C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]ClH)(Cl)(H)	C[6,6](C[6,6]C[6]O[6])(C[6]C[6,6a]O)(C[6]C[6]ClH)	Cl(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]ClH)(Cl)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](C[6,6]C[6]O[6])(C[6]C[6,6a]O)(C[6]C[6]ClH){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	Cl(C[6]C[6,6]C[6]H)	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:2:1:1:	4:2:1:	4:	C[6]-3:S[6]-2:Cl-1:Cl-1:	C[6]-4:S[6]-2:Cl-1:	C[6]-4:	C[6](C[6]S[6]Cl)(S[6]C[5,6])(Cl)2	C[6](C[6]S[6]Cl2)(S[6]C[5,6])(Cl)	Cl(C[6]C[6]S[6]Cl)	C[6](C[6]S[6]Cl)(S[6]C[5,6])(Cl)2{1|Cl<1>,1|C<4>,1|S<2>}	C[6](C[6]S[6]Cl2)(S[6]C[5,6])(Cl){1|Cl<1>,1|C<4>,1|S<2>}	Cl(C[6]C[6]S[6]Cl)	111.1735	2.522	2	111.1735	6.362	2	111.1735	6.362	2	111.1735	6.362	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:Cl-1:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)2(Cl)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]Cl2)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)2(Cl)2{3|C<3>}	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]Cl2)(O){1|H<1>,1|O<1>,3|C<3>}	Cl(C[6]C[6]2Cl)	107.3165	4.860	2	107.3165	23.619	2	107.3165	23.619	2	107.3165	23.619	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:1:1:	4:3:1:	4:	C[6]-3:C[6]-3:Cl-1:Cl-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]N[6]O)2(Cl)2	C[6](C[6]C[6]Cl2)(N[6]C[6]H)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]N[6]O)2(Cl)2{1|C<3>,2|H<1>}	C[6](C[6]C[6]Cl2)(N[6]C[6]H)(O){1|N<3>,2|O<1>}	Cl(C[6]C[6]2Cl)	107.4957	2.504	32	107.4957	6.270	32	107.4957	6.270	32	107.6469	6.278	34	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:1:1:	4:3:1:	4:	C[6]-3:C[6]-3:Cl-1:F-1:	C[6]-4:C[6]-3:F-1:	C[6]-4:	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F)	C[6](C[6]C[6]ClF)(C[6]C[3,6]F)(F)	Cl(C[6]C[6]2F)	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F){2|C<4>,2|F<1>}	C[6](C[6]C[6]ClF)(C[6]C[3,6]F)(F){1|F<1>,1|O<1>,2|C<4>}	Cl(C[6]C[6]2F)	110.0670	0.591	2	110.0670	0.349	2	110.0670	0.349	2	107.6469	6.278	34	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:1:1:	4:4:1:	4:	C[6]-3:C[6]-3:Cl-1:F-1:	C[3,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F)	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]ClF)(O)	Cl(C[6]C[6]2F)	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F){2|C<4>,2|F<1>}	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]ClF)(O){1|H<1>,2|C<3>,2|F<1>}	Cl(C[6]C[6]2F)	108.4330	0.942	2	108.4330	0.887	2	108.4330	0.887	2	108.4330	0.887	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:3:1:	3:4:1:	4:	C[6]-3:C[6]-3:C-3:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClC)(O){2|H<1>,3|C<3>}	Cl(C[6]C[6]2C)	107.5390	0.000	1	107.5390	0.000	1	107.5390	0.000	1	107.8690	0.218	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:3:1:	3:4:1:	4:	C[6]-3:C[6]-3:C-3:Cl-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl)	C[6](C[6]C[6,6a]H)(C[6]C[6]ClC)(H)	Cl(C[6]C[6]2C)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]C[6]ClC)(H){1|O<1>,2|C<3>}	Cl(C[6]C[6]2C)	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	107.8690	0.218	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-3:C-3:Cl-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl)	C[6](C[6]C[6,6a]ClC)(C[6]C[6]H)(O)	Cl(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl){2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]ClC)(C[6]C[6]H)(O){1|H<1>,2|C<3>}	Cl(C[6]C[6,6a]C[6]C)	105.5910	0.000	1	105.5910	0.000	1	105.5910	0.000	1	105.5910	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	3:4:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]N[6]O)2(CC[6a]CH)(Cl)	C[6](N[6]C[6a]C[6])(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2C)	C[6](C[6]N[6]O)2(CC[6a]CH)(Cl){3|C<3>}	C[6](N[6]C[6a]C[6])(C[6]C[6]ClC)(O){1|N<3>,2|C<3>,2|O<1>}	Cl(C[6]C[6]2C)	106.4740	0.305	2	106.4740	0.093	2	106.4740	0.093	2	106.4740	0.093	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	4:2:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHH)(Cl)	C[6](C[6]C[6]ClC)(O[6]C[6])(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHH)(Cl){1|H<1>,2|C<4>}	C[6](C[6]C[6]ClC)(O[6]C[6])(O){1|H<1>,1|O<1>,2|C<4>}	Cl(C[6]C[6]2C)	102.0830	0.000	1	102.0830	0.000	1	102.0830	0.000	1	102.0830	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6]O)(CC3)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]Cl)(H)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC3)(Cl){3|Cl<1>,1|C<4>}	C[6](C[6]C[6]ClC)(C[6]C[6]Cl)(H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>}	Cl(C[6]C[6]2C)	105.2990	0.000	1	105.2990	0.000	1	108.7268	3.733	5	108.7268	3.733	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]H)2(CCHH)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[5,6]H)(H)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]H)2(CCHH)(Cl){1|C<4>,2|H<1>}	C[6](C[6]C[6]ClC)(C[6]C[5,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	Cl(C[6]C[6]2C)	109.5838	0.286	4	109.5838	0.082	4	108.7268	3.733	5	108.7268	3.733	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	4:4:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6]O)(CC3)(Cl)	C[6](C[6]C[6]Cl2)(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC3)(Cl){3|Cl<1>,1|C<4>}	C[6](C[6]C[6]Cl2)(C[6]C[6]ClC)(O){1|Cl<1>,1|C<3>,2|H<1>}	Cl(C[6]C[6]2C)	103.8390	0.000	1	103.8390	0.000	1	105.7867	21.365	4	105.7867	21.365	4	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	4:4:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHH)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]CH)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHH)(Cl){1|H<1>,2|C<4>}	C[6](C[6]C[6]ClC)(C[6]C[6]CH)(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	Cl(C[6]C[6]2C)	100.1960	0.000	1	100.1960	0.000	1	105.7867	21.365	4	105.7867	21.365	4	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:3:4:1:	4:4:1:	4:	C[6]-3:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]O)2(CC[6a]2H)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]O)2(CC[6a]2H)(Cl){1|C<4>,4|H<1>}	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(O){1|O<1>,3|C<4>}	Cl(C[6]C[6]2C)	109.5560	0.795	2	109.5560	0.632	2	105.7867	21.365	4	105.7867	21.365	4	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:Cl-1:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]Cl2)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2{1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]Cl2)(O){2|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	Cl(C[6]C[6]2Cl)	108.1705	3.239	2	108.1705	10.493	2	107.8840	8.665	10	108.5257	7.502	16	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:Cl-1:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]Cl2)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2{1|C<3>,1|N<2>,1|O<1>}	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]Cl2)(O){2|Cl<1>,3|C<3>}	Cl(C[6]C[6]2Cl)	107.4800	3.311	2	107.4800	10.961	2	107.8840	8.665	10	108.5257	7.502	16	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:Cl-1:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Cl)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]Cl2)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Cl)2{2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]Cl2)(O){1|C<4>,2|C<3>,3|H<1>}	Cl(C[6]C[6]2Cl)	107.9232	3.347	6	107.9232	11.206	6	107.8840	8.665	10	108.5257	7.502	16	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:Cl-1:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(Cl)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]ClH)(H)	Cl(C[6]C[6]2H)	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(Cl)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]ClH)(H){1|C<4>,3|O<2>,4|H<1>}	Cl(C[6]C[6]2H)	110.0355	0.087	2	110.0355	0.008	2	110.0355	0.008	2	108.5257	7.502	16	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	3:4:1:	4:	C[6]-3:S[6]-4:Cl-1:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]Cl2)(O)	Cl(C[6]C[6]S[6]Cl)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]Cl2)(O){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	Cl(C[6]C[6]S[6]Cl)	109.3750	2.768	4	109.3750	7.661	4	109.3750	7.661	4	108.5257	7.502	16	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	3:4:2:	4:	C[6]-3:S[6]-4:Cl-1:H-1:	C[6,6a]-3:C[6]-4:N-2:	C[6]-4:	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]ClH)(NN)	Cl(C[6]C[6]S[6]H)	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H){1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]ClH)(NN){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	Cl(C[6]C[6]S[6]H)	110.7717	0.769	6	110.7717	0.591	6	110.7717	0.591	6	110.7717	0.591	6	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:1:1:	4:3:3:	4:	C[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(C[6]C[6]H)	Cl(C[6]C[6]2H)	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(C[6]C[6]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	Cl(C[6]C[6]2H)	108.3650	0.000	1	108.3650	0.000	1	108.3650	0.000	1	108.3650	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:3:1:	3:4:1:	4:	C[6]-3:C[6]-4:C-3:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClC)(O){1|C<4>,2|C<3>,3|H<1>}	Cl(C[6]C[6]2C)	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	3:4:3:1:	4:4:1:	4:	C[6]-3:C[6]-4:C-3:Cl-1:	C[6,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]ClC)(O){4|C<4>,4|H<1>}	Cl(C[6]C[6]2C)	104.7210	0.000	1	104.7210	0.000	1	104.7210	0.000	1	104.7210	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[5,6]-3:C[6]-4:Cl-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[5,6]Cl)(Cl)(H)	C[6](C[5,6]C[5,5,6]C[5,6])(C[6]C[5,6]ClH)(Cl)	Cl(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[5,6]Cl)(Cl)(H){1|C<3>,2|H<1>,3|C<4>}	C[6](C[5,6]C[5,5,6]C[5,6])(C[6]C[5,6]ClH)(Cl){1|C<3>,1|H<1>,1|O<2>,5|C<4>}	Cl(C[6]C[5,6]C[6]H)	106.9400	0.000	1	106.9400	0.000	1	106.9400	0.000	1	110.0142	2.986	6	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6,6]H)(Cl)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]ClH)(H)	Cl(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6,6]H)(Cl)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]ClH)(H){1|C<4>,3|O<2>,4|H<1>}	Cl(C[6]C[5,6]C[6]H)	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	110.0142	2.986	6	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	3:4:1:	4:	C[6,6]-4:C[6]-3:Cl-1:H-1:	C[6,6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6,6]O)(Cl)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]ClH)(O)	Cl(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6,6]O)(Cl)(H){1|C<3>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]ClH)(O){2|C<4>,2|O<2>,3|H<1>}	Cl(C[6]C[6,6]C[6]H)	111.3015	0.343	2	111.3015	0.118	2	111.3015	0.118	2	110.0142	2.986	6	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	3:4:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[3x6]HO)(C[6]C[6,6a]O)(Cl)(H)	C[6](C[6,6a]C[6,6,6a]C[6a])(C[6]C[6]ClH)(O)	Cl(C[6]C[6]2H)	C[6](C[6]C[3x6]HO)(C[6]C[6,6a]O)(Cl)(H){2|C<3>,2|O<2>}	C[6](C[6,6a]C[6,6,6a]C[6a])(C[6]C[6]ClH)(O){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	Cl(C[6]C[6]2H)	111.1970	0.000	1	111.1970	0.000	1	111.1970	0.000	1	110.0142	2.986	6	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	3:4:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]N[6,6]O)(Cl)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]ClH)(O)	Cl(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]N[6,6]O)(Cl)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]ClH)(O){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	Cl(C[6]C[6]2H)	109.2170	0.000	1	109.2170	0.000	1	109.2170	0.000	1	110.0142	2.986	6	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	3:4:3:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[5,6]C)(Cl)(H)	C[6](C[5,6]C[5,6a]N[5,6])(C[6]C[6]ClH)(COO)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]ClH)(C[6]C[5,6]C)(Cl)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5,6]C[5,6a]N[5,6])(C[6]C[6]ClH)(COO){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	Cl(C[6]C[6]2H)	109.9950	0.000	1	109.9950	0.000	1	109.9950	0.000	1	109.9950	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[5,5,6,6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(C[6]C[6]O)(Cl)2	C[6](C[6]C[5,5,6,6]Cl2)(C[6]C[6]H)(O)	Cl(C[6]C[5,5,6,6]C[6]Cl)	C[6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(C[6]C[6]O)(Cl)2{2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,5,6,6]Cl2)(C[6]C[6]H)(O){1|H<1>,1|O<2>,2|C<4>}	Cl(C[6]C[5,5,6,6]C[6]Cl)	107.2790	2.833	2	107.2790	8.024	2	107.2790	8.024	2	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(Cl)(H)	C[6](C[6]C[5,6]ClH)(C[6]C[6]H)(O)	Cl(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(Cl)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5,6]ClH)(C[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	Cl(C[6]C[5,6]C[6]H)	104.5800	0.206	5	104.5800	0.042	5	104.5800	0.042	5	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(Cl)2	C[6](C[6]C[6,6]Cl2)(N[6]C[6,6]H)(O)	Cl(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(Cl)2{1|Cl<1>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]Cl2)(N[6]C[6,6]H)(O){2|H<1>,3|C<4>}	Cl(C[6]C[6,6]C[6]Cl)	106.5265	3.538	2	106.5265	12.515	2	106.5265	12.515	2	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(Cl)(H)	C[6](C[6]C[6,6]ClH)(C[6]C[6]H)(H)	Cl(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(Cl)(H){1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]ClH)(C[6]C[6]H)(H){1|H<1>,2|C<4>,2|O<2>}	Cl(C[6]C[6,6]C[6]H)	109.1570	0.000	1	109.1570	0.000	1	109.1570	0.000	1	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]N[6]HO)(C[6]N[6]O)(Cl)2	C[6](C[6]C[6]Cl2)(N[6]C[6]H)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]N[6]HO)(C[6]N[6]O)(Cl)2{1|C<3>,2|H<1>}	C[6](C[6]C[6]Cl2)(N[6]C[6]H)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	Cl(C[6]C[6]2Cl)	108.0495	2.879	2	108.0495	8.287	2	108.0495	8.287	2	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:Cl-1:	C[6]-4:	C[6](C[6]C[6]Cl2)(C[6]C[6]Cl)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(Cl)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]Cl2)(C[6]C[6]Cl)(Cl)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]ClH)(C[6]C[6]H)(Cl){3|Cl<1>,1|C<3>,1|C<4>}	Cl(C[6]C[6]2H)	109.8700	0.000	1	109.8700	0.000	1	109.8700	0.000	1	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[5,6]H)(H)	Cl(C[6]C[6]2H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]ClH)(C[6]C[5,6]H)(H){1|C<3>,1|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	107.8433	0.276	3	107.8433	0.076	3	108.4827	0.562	8	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[5,6]I)(H)	Cl(C[6]C[6]2H)	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(Cl)(H){1|C<4>,1|H<1>,1|I<1>,1|O<2>}	C[6](C[6]C[6]ClH)(C[6]C[5,6]I)(H){1|C<4>,2|H<1>,2|O<2>}	Cl(C[6]C[6]2H)	108.8710	0.000	1	108.8710	0.000	1	108.4827	0.562	8	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]H)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(H)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]H)(Cl)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]ClH)(C[6]C[6]H)(H){1|H<1>,2|C<4>,2|O<2>}	Cl(C[6]C[6]2H)	108.3840	0.000	1	108.3840	0.000	1	108.4827	0.562	8	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]H)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(H)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(Cl)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]ClH)(C[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	Cl(C[6]C[6]2H)	108.2110	0.000	1	108.2110	0.000	1	108.4827	0.562	8	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(H)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(Cl)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]ClH)(C[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	Cl(C[6]C[6]2H)	109.4330	0.716	2	109.4330	0.512	2	108.4827	0.562	8	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:I-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]I)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(I)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]C[6]I)(Cl)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]ClH)(C[6]C[6]H)(I){1|C<4>,1|O<2>,3|H<1>}	Cl(C[6]C[6]2H)	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	107.3661	4.522	22	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:2:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:O-2:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(Cl)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]Cl)(OC)	Cl(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(Cl)(H){1|Cl<1>,1|C<3>,2|H<1>}	C[6](C[6]C[6]ClH)(C[6]C[6]Cl)(OC){1|C<4>,1|O<1>,2|H<1>}	Cl(C[6]C[6]2H)	107.6830	0.000	1	107.6830	0.000	1	107.6830	0.000	1	107.6830	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:3:4:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]C)(Cl)(H)	C[6](C[6]C[5,6]ClH)(C[6]C[6]H)(CH3)	Cl(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]C)(Cl)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[5,6]ClH)(C[6]C[6]H)(CH3){1|N<2>,1|O<1>,2|C<4>}	Cl(C[6]C[5,6]C[6]H)	106.2970	0.000	1	106.2970	0.000	1	106.2970	0.000	1	106.2970	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:4:1:	4:	C[6,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Cl)(H)	C[6](C[6]C[6,6]ClH)(C[6]C[6]HH)(O)	Cl(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Cl)(H){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]ClH)(C[6]C[6]HH)(O){2|C<4>,3|H<1>}	Cl(C[6]C[6,6]C[6]H)	109.1450	0.709	2	109.1450	0.502	2	109.1450	0.502	2	109.5000	3.110	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:4:1:	4:	C[6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]O)(Cl)2	C[6](C[6]C[6]Cl2)(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6]ClH)(C[6]C[6]O)(Cl)2{2|Cl<1>,1|C<3>,1|C<4>}	C[6](C[6]C[6]Cl2)(C[6]C[6]ClC)(O){1|Cl<1>,1|C<3>,2|H<1>}	Cl(C[6]C[6]2Cl)	108.7475	2.377	2	108.7475	5.648	2	108.7475	5.648	2	109.5000	3.110	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:4:1:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Cl)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]ClH)(O)	Cl(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Cl)(H){5|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]ClH)(O){2|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	111.7150	0.000	1	111.7150	0.000	1	111.7150	0.000	1	109.5000	3.110	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:1:1:	4:4:3:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]C)(Cl)(H)	C[6](C[6]C[5,6]ClH)(C[6]O[6]CO)(CHH)	Cl(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]C)(Cl)(H){1|C<3>,2|O<2>,3|C<4>}	C[6](C[6]C[5,6]ClH)(C[6]O[6]CO)(CHH){1|C<4>,1|H<1>,1|O<2>}	Cl(C[6]C[5,6]C[6]H)	112.8910	0.000	1	112.8910	0.000	1	112.8910	0.000	1	112.8910	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:2:1:	4:2:2:	4:	C[6]-4:C[6]-3:C-2:Cl-1:	C[6]-4:O[6]-2:N-2:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)(Cl)	C[6](C[6]C[6]ClC)(O[6]C[6,6])(NS)	Cl(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)(Cl){4|C<3>}	C[6](C[6]C[6]ClC)(O[6]C[6,6])(NS){1|C<4>,1|H<1>,2|C<3>}	Cl(C[6]C[6]2C)	108.0200	0.119	2	108.0200	0.014	2	108.0200	0.014	2	108.0200	0.014	2	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]CH)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)(Cl){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]ClC)(C[6]C[6]CH)(O){1|C<2>,1|C<3>,3|H<1>}	Cl(C[6]C[6]2C)	108.3630	0.000	1	108.3630	0.000	1	108.3630	0.000	1	108.3630	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:4:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-4:Cl-1:	C[5a,6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Cl)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]ClC)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Cl){1|O<2>,1|S<4>,3|C<3>}	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]ClC)(O){1|H<1>,1|N<3>,3|C<3>}	Cl(C[6]C[6]2C)	103.0460	0.000	1	103.0460	0.000	1	103.0460	0.000	1	103.0460	0.000	1	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:4:1:	4:4:1:	4:	C[6,6]-4:C[6]-3:S-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl)	C[6](C[6]C[6,6]ClS)(C[6]C[6,6]HH)(O)	Cl(C[6]C[6,6]C[6]S)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[6](C[6]C[6,6]ClS)(C[6]C[6,6]HH)(O){1|H<1>,2|C<3>,2|C<4>}	Cl(C[6]C[6,6]C[6]S)	103.6870	0.000	1	103.6870	0.000	1	103.6870	0.000	1	103.4668	0.130	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:4:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)(Cl){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(O){1|N<2>,2|C<3>,2|H<1>}	Cl(C[6]C[6]2C)	103.1710	0.000	1	103.4118	0.153	4	103.4118	0.153	4	103.4668	0.130	5	107.8646	7.291	126	108.9035	10.583	174
466	762	790	0:SP3_SP-NON_SP2	C[6]	C[6]	Cl	4:3:4:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(O)	Cl(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)(Cl){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(O){1|N<3>,2|C<3>,2|H<1>}	Cl(C[6]C[6]2C)	103.4920	0.436	3	103.4118	0.153	4	103.4118	0.153	4	103.4668	0.130	5	107.8646	7.291	126	108.9035	10.583	174
466	762	811	6:SP3_SP2_SP3	C[6,6]	C[6,6]	B[6,6,6a]	4:3:3:3:	4:4:3:	3:3:4:3:	B[6,6,6a]-4:C[6,6]-3:C[6a]-3:C[6a]-3:	B[6,6,6a]-4:C[6,6]-4:C-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]C)(C[6a]C[6a]2)2	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]C[6a]2)(CHH)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]2)(C[6a]C[6a]2)	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]C)(C[6a]C[6a]2)2{2|N<3>,4|H<1>,9|C<3>}	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]C[6a]2)(CHH){2|N<3>,9|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]2)(C[6a]C[6a]2){10|C<3>,1|B<4>,1|C<4>,1|N<3>,3|H<1>}	107.4685	0.230	2	107.4685	0.053	2	107.4685	0.053	2	107.4685	0.053	2	107.4685	0.053	2	107.4685	0.053	2
466	762	813	0:SP3_SP2_SP2	C[4x6]	C[6]	N[5a,6,6]	3:4:3:3:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-3:	C[4x6]-4:C[6]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O)	C[6](C[4x6]N[5a,6,6]C[3x6]C[6,6])(C[6]C[6]H)(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[6](C[4x6]N[5a,6,6]C[3x6]C[6,6])(C[6]C[6]H)(O){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	108.4510	0.000	1	108.4510	0.000	1	108.4510	0.000	1	108.4510	0.000	1	108.4510	0.000	1	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6,6]	C[6]	N[5a,6]	3:3:3:3:	4:3:1:	3:4:3:	C[6,6a]-3:C[6,6a]-3:N[5a,6]-3:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[5a,6]-3:C[6,6]-4:C[5a]-3:	C[6,6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)	C[6](C[6,6]C[6,6a]2N[5a,6])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]2C[6])(C[5a]C[5a]C[6a])	C[6,6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(C[6]C[6]H){1|N<2>,3|H<1>,8|C<3>}	C[6](C[6,6]C[6,6a]2N[5a,6])(C[6]C[6]H)(H){1|O<1>,6|C<3>}	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]2C[6])(C[5a]C[5a]C[6a]){1|H<1>,9|C<3>}	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	109.3232	0.341	5	109.3232	0.341	5	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6,6]	C[6]	N[5a,6]	3:3:3:3:	4:3:1:	3:4:3:	C[6,6a]-3:N[5a,6]-3:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[5a,6]-3:C[6,6]-4:C[5a]-3:	C[6,6](C[6,6a]C[6,6a,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)2	C[6](C[6,6]C[6,6a]N[5a,6]C[6])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]C[6]2)(C[5a]C[5a]C[6a])	C[6,6](C[6,6a]C[6,6a,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)2{1|N<2>,3|H<1>,6|C<3>}	C[6](C[6,6]C[6,6a]N[5a,6]C[6])(C[6]C[6]H)(H){1|H<1>,1|O<1>,5|C<3>}	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]C[6]2)(C[5a]C[5a]C[6a]){2|H<1>,8|C<3>}	109.5247	0.429	4	109.5247	0.184	4	109.5247	0.184	4	109.3232	0.341	5	109.3232	0.341	5	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:2:3:1:	4:3:1:	4:3:3:	N[5a]-3:O[6]-2:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[6](N[5a]C[5a]2)(O[6]C[6,6])(C[6]C[6]H)(H)	C[6](C[6]N[5a]O[6]H)(C[6]C[6,6]H)(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[6](N[5a]C[5a]2)(O[6]C[6,6])(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	C[6](C[6]N[5a]O[6]H)(C[6]C[6,6]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	111.8685	1.587	2	111.8685	2.520	2	111.8685	2.520	2	111.8685	2.520	2	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:3:2:1:	4:3:1:	3:4:2:	N[5a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]N[5a]O[6]H)(C[6]C[6]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(N[5a]N[5a])	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]H)(O[6]C[6])(H){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[5a]O[6]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:3:3:1:	4:3:1:	4:3:3:	C[6,6a]-3:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	110.6080	0.000	1	111.0265	0.350	2	111.0265	0.350	2	111.0265	0.350	2	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:3:3:1:	4:3:1:	4:3:3:	C[6,6a]-3:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H){1|H<1>,2|N<3>,3|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	111.4450	0.000	1	111.0265	0.350	2	111.0265	0.350	2	111.0265	0.350	2	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:3:3:3:	4:3:2:	4:3:3:	C[6,6a]-3:N[5a]-3:C[6]-3:C[6a]-3:	C[6]-4:N[5a,6]-3:N-2:	C[6]-4:C[5a]-3:N[5a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]N[5a,6]N)(C[6a]C[6a]2)	C[6](C[6]C[6,6a]C[6a]N[5a])(N[5a,6]N[5a,6]C[5a])(NC[6a])	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]N[5a,6]N)(C[6a]C[6a]2){1|O<1>,2|N<3>,4|H<1>,6|C<3>}	C[6](C[6]C[6,6a]C[6a]N[5a])(N[5a,6]N[5a,6]C[5a])(NC[6a]){1|O<1>,2|N<3>,6|C<3>}	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<2>,1|N<3>,1|O<1>,5|C<3>}	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:3:4:1:	4:3:3:	3:4:2:	N[5a]-3:C[6]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[5a]-3:C[6]-4:N[5a]-2:	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6])(C[6]C[6]HH)(H)	C[6](C[6]N[5a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a])	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6])(C[6]C[6]HH)(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	C[6](C[6]N[5a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|N<2>,3|C<3>,6|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:4:3:1:	4:3:1:	3:3:4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]HO)(C[6]C[6]H)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6]C[6]2H)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]HO)(C[6]C[6]H)(H){1|H<1>,6|C<3>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6,6a]H)(H){1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6]C[6]2H){1|O<2>,4|H<1>,6|C<3>}	112.0940	0.000	1	112.0940	0.000	1	112.0940	0.000	1	112.0940	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:4:3:1:	4:3:1:	4:2:2:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:N[5a]-2:N[5a]-2:	C[6](N[5a]N[5a]2)(C[6]C[6]HH)(C[6]N[6]O)(H)	C[6](C[6]N[5a]C[6]H)(N[6]C[6]H)(O)	N[5a](C[6]C[6]2H)(N[5a]C[5a])(N[5a]N[5a])	C[6](N[5a]N[5a]2)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	C[6](C[6]N[5a]C[6]H)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|N<2>,3|H<1>}	N[5a](C[6]C[6]2H)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	108.7850	0.000	1	108.7850	0.000	1	108.7850	0.000	1	108.7850	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	3:4:3:1:	4:4:1:	3:4:2:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]O)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6,6]HH)(O)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]O)(H){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6,6]HH)(O){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|O<1>,2|C<4>,4|H<1>}	111.9620	0.000	1	111.9620	0.000	1	111.9620	0.000	1	111.9620	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP2	C[6]	C[6]	N[5a]	4:3:3:1:	4:3:1:	4:3:2:	C[4x6]-4:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6](C[4x6]C[3x6]2C[6,6])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	C[6](C[6]C[4x6]N[5a]H)(C[6]C[6]H)(H)	N[5a](C[6]C[4x6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a])	C[6](C[4x6]C[3x6]2C[6,6])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<3>,1|N<2>,1|O<2>,4|C<4>,6|H<1>}	C[6](C[6]C[4x6]N[5a]H)(C[6]C[6]H)(H){1|C<3>,1|N<2>,5|C<4>}	N[5a](C[6]C[4x6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,2|C<3>,3|C<4>}	107.2240	0.000	1	107.2240	0.000	1	107.2240	0.000	1	107.2240	0.000	1	110.7536	2.929	11	110.1975	2.558	17
466	762	813	0:SP3_SP2_SP3	C[4x6]	C[6]	N[5a,6,6]	3:4:3:3:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-3:	C[4x6]-4:C[6]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O)	C[6](C[4x6]N[5a,6,6]C[3x6]C[6,6])(C[6]C[6]H)(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[6](C[4x6]N[5a,6,6]C[3x6]C[6,6])(C[6]C[6]H)(O){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	110.0278	1.823	13
466	762	813	0:SP3_SP2_SP3	C[6]	C[6]	N[5a]	3:3:3:1:	4:3:1:	3:3:4:	N[5a]-3:C[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]H)2(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]H)2(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	109.7815	0.838	2	110.3530	0.680	4	110.3530	0.680	4	110.3530	0.680	4	110.2742	1.128	12	110.0278	1.823	13
466	762	813	0:SP3_SP2_SP3	C[6]	C[6]	N[5a]	3:3:3:1:	4:3:1:	3:3:4:	N[5a]-3:C[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]H)2(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]H)2(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(H){2|C<3>,2|H<1>,2|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	110.9245	0.177	2	110.3530	0.680	4	110.3530	0.680	4	110.3530	0.680	4	110.2742	1.128	12	110.0278	1.823	13
466	762	813	0:SP3_SP2_SP3	C[6]	C[6]	N[5a]	3:3:3:1:	4:3:1:	4:3:3:	C[6,6a]-3:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	109.8272	1.335	5	110.1263	1.962	6	110.1263	1.962	6	110.1263	1.962	6	110.2742	1.128	12	110.0278	1.823	13
466	762	813	0:SP3_SP2_SP3	C[6]	C[6]	N[5a]	3:3:3:1:	4:3:1:	4:3:3:	C[6,6a]-3:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(H){1|H<1>,2|N<3>,3|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	111.6220	0.000	1	110.1263	1.962	6	110.1263	1.962	6	110.1263	1.962	6	110.2742	1.128	12	110.0278	1.823	13
466	762	813	0:SP3_SP2_SP3	C[6]	C[6]	N[5a]	3:4:3:1:	4:3:1:	3:3:4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]H)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H)	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]H)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	110.2742	1.128	12	110.0278	1.823	13
466	762	813	0:SP3_SP2_SP3	C[6]	C[6]	N[5a]	3:4:3:1:	4:3:4:	3:3:4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:Si-4:	C[5a]-3:N[5a]-3:C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]Si)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(SiC3)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]Si)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(SiC3){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|Si<4>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	110.9020	0.000	1	110.9020	0.000	1	110.9020	0.000	1	110.9020	0.000	1	110.2742	1.128	12	110.0278	1.823	13
466	762	813	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]C)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]H)(H){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]C)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	107.8490	0.000	1	107.8490	0.000	1	107.6460	0.082	2	107.6460	0.082	2	107.1877	0.671	3	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	107.4430	0.000	1	107.4430	0.000	1	107.6460	0.082	2	107.6460	0.082	2	107.1877	0.671	3	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:4:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]C)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(CH3)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]C)(H){1|C<2>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(CH3){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	106.2710	0.000	1	106.2710	0.000	1	106.2710	0.000	1	106.2710	0.000	1	107.1877	0.671	3	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[4x6]	C[6,6]	N[5a,6,6]	3:4:3:3:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-3:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O)	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H){1|N<3>,1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	108.7980	0.000	1	108.7980	0.000	1	108.7980	0.000	1	108.7980	0.000	1	107.3290	4.316	2	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[4x6]	C[6,6]	N[5a,6,6]	3:4:3:4:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-4:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]H)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	105.8600	0.000	1	105.8600	0.000	1	105.8600	0.000	1	105.8600	0.000	1	107.3290	4.316	2	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[5a,6]	3:3:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5a,6]-3:C[6,6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a,6]C[5a])(C[6,6]C[6]2)(H)	C[6,6](C[6,6]C[6,6a]N[5a,6]H)(C[6]O[6]CC)(C[6]C[6]H)	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a,6]C[5a])(C[6,6]C[6]2)(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6,6](C[6,6]C[6,6a]N[5a,6]H)(C[6]O[6]CC)(C[6]C[6]H){1|N<3>,2|H<1>,3|C<3>}	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	110.0600	0.000	1	110.0600	0.000	1	110.0600	0.000	1	110.0600	0.000	1	110.0600	0.000	1	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6,6]	N[5a,6]	3:3:3:1:	4:3:3:	4:3:2:	N[5a,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[6]-4:C[5a,6]-3:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]N[5a,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6]N[5a,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,1|N<2>,3|C<3>,5|H<1>}	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){2|H<1>,4|C<3>}	106.8200	0.000	1	106.8200	0.000	1	106.8200	0.000	1	106.8200	0.000	1	106.8200	0.000	1	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	3:4:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[5a,6]HH)(H)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]N[5a,6]HH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|O<1>,2|H<1>,3|C<3>}	110.4130	0.000	1	110.4130	0.000	1	110.4130	0.000	1	110.4130	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	3:4:3:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	N[5,6]-3:C[6]-4:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5,6]C)(H)2	C[6](N[5,6]C[5,6a]C[5,6])(C[6]N[5a,6]HH)(CC[6a]H)	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5,6]C)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[6](N[5,6]C[5,6a]C[5,6])(C[6]N[5a,6]HH)(CC[6a]H){1|H<1>,1|N<3>,4|C<3>}	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,2|N<3>,3|H<1>}	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:Br-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]Br)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6]I)(Br)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]Br)(H)2{1|C<4>,1|I<1>,3|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]C[6]I)(Br){4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<4>,1|H<1>,5|C<3>}	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a])(C[6]C[6]H)(H)2	C[6](C[6]N[5a,6]HH)(C[6]N[6,6]H)(H)	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6,6]C[5a])(C[6]C[6]H)(H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6](C[6]N[5a,6]HH)(C[6]N[6,6]H)(H){3|C<3>}	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH){1|H<1>,3|C<3>}	108.8880	0.000	1	108.8880	0.000	1	108.8880	0.000	1	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2{1|C<4>,4|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]C[6]C)(H){1|H<1>,1|N<3>,2|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,3|C<3>,4|H<1>}	111.8330	0.000	1	111.8330	0.000	1	111.4323	0.120	3	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6]H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]C[6]H)(H){1|C<4>,1|H<1>,2|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Cl<1>,1|C<4>,3|C<3>,3|H<1>}	111.2270	0.000	1	111.2320	0.000	2	111.4323	0.120	3	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6]H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]C[6]H)(H){1|H<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	111.2370	0.000	1	111.2320	0.000	2	111.4323	0.120	3	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6]H)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5a,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	110.5740	0.000	1	110.5740	0.000	1	110.5740	0.000	1	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:I-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]I)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6]I)(I)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]I)(H)2{1|C<4>,1|I<1>,3|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]C[6]I)(I){4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|H<1>,1|I<1>,5|C<3>}	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]O)(H)2	C[6](C[6]N[5a,6]HH)(N[6]C[6]H)(O)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]O)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]N[5a,6]HH)(N[6]C[6]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	112.0945	0.820	2	112.0945	0.672	2	112.0945	0.672	2	110.9891	1.141	9	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:1:	3:4:2:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(H)2	C[6](C[6]N[5a,6]HH)(N[6]N[6]H)(O)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(H)2{1|H<1>,1|N<3>,2|N<2>}	C[6](C[6]N[5a,6]HH)(N[6]N[6]H)(O){1|C<3>,1|C<4>,1|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,1|N<3>,1|O<1>}	109.6700	0.000	1	109.6700	0.000	1	109.6700	0.000	1	109.6700	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:1:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(H)2	C[6](C[6]N[5a,6]HH)(C[6]C[6a]N[6])(CHO)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(H)2{1|N<3>,3|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]C[6a]N[6])(CHO){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]C[5a]){1|H<1>,4|C<3>}	108.9750	0.000	1	108.9750	0.000	1	108.9750	0.000	1	108.9750	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:2:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:O-2:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]H)(OH)(H)	C[6](C[6]N[5a,6]HO)(C[6]C[6,6a]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]H)(OH)(H){1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]N[5a,6]HO)(C[6]C[6,6a]H)(H){3|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO){1|H<1>,3|C<3>}	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	109.5745	1.554	2	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:2:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:O-2:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(OC)(H)	C[6](C[6]N[5a,6]HO)(C[6]C[6]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(OC)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]N[5a,6]HO)(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	109.5745	1.554	2	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	3:4:3:	3:3:4:	N[5a,6]-3:C[6]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]C)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(CHH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]C)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(CHH){1|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]H){8|C<3>}	110.4925	0.640	2	110.4925	0.410	2	110.4925	0.410	2	110.4925	0.410	2	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:1:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(H){1|H<1>,1|N<2>,5|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	106.1397	0.209	3	106.1397	0.044	3	106.0998	0.036	4	106.8038	2.505	5	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:1:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(H){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){3|C<3>,3|H<1>}	105.9800	0.000	1	105.9800	0.000	1	106.0998	0.036	4	106.8038	2.505	5	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:1:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]N[6]O)(H)	C[6](C[6]N[5a,6]C[6a]H)(N[6]C[6,6]H)(O)	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6a]C[6]H)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]N[6]O)(H){1|C<4>,2|C<3>,2|N<2>,3|H<1>}	C[6](C[6]N[5a,6]C[6a]H)(N[6]C[6,6]H)(O){1|N<2>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1	106.8038	2.505	5	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:2:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CN)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){2|H<1>,2|N<2>,4|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CN){1|N<2>,5|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	106.2980	0.000	1	106.2980	0.000	1	106.2980	0.000	1	106.2980	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:3:4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6]2)(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	C[6](N[5a,6]C[5a,6]2)(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,2|C<3>,2|H<1>,2|N<2>,2|N<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	107.4570	0.000	1	107.4570	0.000	1	107.4570	0.000	1	108.1380	0.353	3	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:3:4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<2>,2|N<3>,4|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	108.5500	0.000	1	108.4785	0.010	2	108.4785	0.010	2	108.1380	0.353	3	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:3:4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	108.4070	0.000	1	108.4785	0.010	2	108.4785	0.010	2	108.1380	0.353	3	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6,6a]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6,6a]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6,6a]H)(CHO)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6,6a]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){3|H<1>,5|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6,6a]H)(CHO){1|N<2>,4|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|I<1>,6|C<3>}	107.7230	0.000	1	107.7230	0.000	1	107.7230	0.000	1	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CHO)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|N<3>,2|H<1>,5|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CHO){1|H<1>,1|N<2>,5|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,6|C<3>}	107.7330	0.000	1	107.7330	0.000	1	107.0283	0.179	6	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	106.7150	0.000	1	106.9465	0.107	2	107.0283	0.179	6	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	107.1780	0.000	1	106.9465	0.107	2	107.0283	0.179	6	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	107.0130	0.124	2	107.0130	0.015	2	107.0283	0.179	6	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]N[6a])(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]N[6a])(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|N<2>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>,2|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	106.5180	0.000	1	106.5180	0.000	1	107.0283	0.179	6	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:2:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:N-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]N)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(NOO)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]N)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(NOO){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	105.6780	0.000	1	105.6780	0.000	1	105.6780	0.000	1	106.9464	0.449	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:3:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(CNO)	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(CNO){4|C<3>}	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	108.6130	0.130	2	108.6130	0.017	2	108.3288	0.063	21	108.3288	0.063	21	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:3:	3:4:3:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){4|C<3>}	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	108.2989	0.243	19	108.2989	0.059	19	108.3288	0.063	21	108.3288	0.063	21	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:4:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCCH)(H)	C[6](C[6]N[5a,6]CH)(C[6]C[6]H)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5a,6]CH)(C[6]C[6]H)(H){1|C<3>,1|N<3>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|O<1>,2|C<3>,3|H<1>}	106.0090	0.000	1	106.0090	0.000	1	106.0090	0.000	1	106.0090	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:4:1:	4:3:1:	3:4:2:	N[5a,6]-3:C[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CC[6a]HH)(H)	C[6](C[6]N[5a,6]CH)(N[6]C[6]N)(O)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<4>,1|N<3>,2|N<2>}	C[6](C[6]N[5a,6]CH)(N[6]C[6]N)(O){1|C<3>,1|N<2>,2|C<4>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<4>}	109.7350	0.000	1	109.7350	0.000	1	109.7350	0.000	1	109.7350	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:4:4:	4:2:1:	3:4:2:	N[5a,6]-3:C[6]-3:C-4:C-4:	C[6]-4:N[6]-2:O-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)2	C[6](C[6]N[5a,6]CC)(N[6]C[6,6])(O)	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6]CC)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)2{1|C<4>,2|N<2>}	C[6](C[6]N[5a,6]CC)(N[6]C[6,6])(O){1|C<3>,1|N<2>,2|C<4>}	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6]CC)(N[5a]N[5a]){1|N<2>,1|O<1>,2|C<4>}	109.2340	0.000	1	109.2340	0.000	1	109.2340	0.000	1	109.2340	0.000	1	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:4:4:	4:3:1:	3:4:2:	N[5a,6]-3:C[6]-3:C-4:C-4:	C[6]-4:N[6]-3:O-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)2	C[6](C[6]N[5a,6]CC)(N[6]C[6,6]H)(O)	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6]CC)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)2{1|C<4>,1|H<1>,2|N<2>}	C[6](C[6]N[5a,6]CC)(N[6]C[6,6]H)(O){1|C<3>,1|N<2>,2|C<4>}	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6]CC)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<4>}	108.2782	0.278	4	108.2782	0.077	4	108.4278	0.097	8	108.4278	0.097	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP2	C[6]	C[6]	N[5a,6]	3:3:4:4:	4:3:1:	3:4:2:	N[5a,6]-3:C[6]-3:C-4:C-4:	C[6]-4:N[6]-3:O-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)2	C[6](C[6]N[5a,6]CC)(N[6]C[6]H)(O)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]CC)(N[5a]N[5a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)2{1|C<4>,1|H<1>,2|N<2>}	C[6](C[6]N[5a,6]CC)(N[6]C[6]H)(O){1|C<3>,1|N<2>,2|C<4>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]CC)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<4>}	108.5772	0.299	4	108.5772	0.089	4	108.4278	0.097	8	108.4278	0.097	8	108.6347	2.726	66	108.5341	2.738	73
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]C)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]C)(C[6,6]C[6,6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	107.6290	0.711	2	107.6290	0.506	2	107.5172	0.162	6	108.1448	1.563	8	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	107.5230	0.140	2	107.4613	0.089	4	107.5172	0.162	6	108.1448	1.563	8	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	107.0590	0.000	1	107.4613	0.089	4	107.5172	0.162	6	108.1448	1.563	8	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	107.7400	0.000	1	107.4613	0.089	4	107.5172	0.162	6	108.1448	1.563	8	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[5,6,6]-4:C[6,6]-3:Br-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]H)(C[6,6]C[6,6]H)(Br)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]Br)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]H)(C[6,6]C[6,6]H)(Br){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]Br)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	110.6110	0.000	1	110.6110	0.000	1	110.6110	0.000	1	108.1448	1.563	8	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[5,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]C)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]C)(C[6,6]C[6,6]H)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]H)(C[6,6]C[3x6]H)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<2>,2|C<3>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	109.4440	0.000	1	109.4440	0.000	1	109.4440	0.000	1	108.1448	1.563	8	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	3:4:3:4:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]C)(C[6,6]C[6,6]H)(CF3)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]C)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]C)(C[6,6]C[6,6]H)(CF3){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]C)(C[6,6]C[3x6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	106.9040	0.000	1	106.9040	0.000	1	106.9040	0.000	1	106.9040	0.000	1	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	4:3:3:1:	4:3:1:	4:3:3:	C[3,5,6,6]-4:N[5a,6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](C[3,5,6,6]C[3,6,6]C[3,5]C[5])(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]C[3,5,6,6]N[5a,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](C[3,5,6,6]C[3,6,6]C[3,5]C[5])(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H){1|C<4>,1|O<1>,2|N<3>,3|C<3>,4|H<1>}	C[6,6](C[3x6]C[3,5,6,6]N[5a,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	105.2480	0.000	1	105.2480	0.000	1	105.2480	0.000	1	105.8515	0.728	2	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[5a,6,6]	4:3:3:1:	4:3:1:	4:3:3:	C[3,6,6]-4:N[5a,6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6](C[3,6,6]C[3,5,6,6]C[3,5]H)(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[3x6](C[3,6,6]C[3,5,6,6]C[3,5]H)(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[6,6](C[3x6]N[5a,6,6]C[3,6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	106.4550	0.000	1	106.4550	0.000	1	106.4550	0.000	1	105.8515	0.728	2	107.6150	2.064	11	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[4x6]	C[6,6]	N[5a,6,6]	3:4:3:3:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-3:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O)	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]C)(C[6,6]C[6,6]H)(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H){1|N<3>,1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	107.0415	1.604	2	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[4x6]	C[6,6]	N[5a,6,6]	3:4:3:4:	4:3:1:	4:3:3:	N[5a,6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-4:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	C[4x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]H)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[6,6](C[4x6]N[5a,6,6]C[3x6]C[6])(C[6,6]C[4x6]H)(H){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	106.1460	0.000	1	106.1460	0.000	1	106.1460	0.000	1	106.1460	0.000	1	107.0415	1.604	2	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[5a,6]	3:3:4:1:	4:4:3:	4:3:3:	N[5a,6]-3:C[6,6]-3:C[6]-4:H-1:	C[5,6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H)	C[6,6](C[5,6]C[6]O[5]S[5])(C[6,6]N[5a,6]C[6]H)(C[6]C[6]H)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,3|H<1>}	C[6,6](C[5,6]C[6]O[5]S[5])(C[6,6]N[5a,6]C[6]H)(C[6]C[6]H){1|C<3>,1|N<3>,3|C<4>,6|H<1>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	109.2720	0.000	1	109.2720	0.000	1	109.2720	0.000	1	109.2720	0.000	1	109.1835	0.016	2	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[5a,6]	3:4:3:1:	4:4:3:	4:3:3:	N[5a,6]-3:C[6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]HH)(C[6,6]C[6]2)(H)	C[6,6](C[6,6]N[5a,6]C[6]H)(C[6]C[6,6]C[6a]H)(C[6]C[6]H)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]HH)(C[6,6]C[6]2)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6,6](C[6,6]N[5a,6]C[6]H)(C[6]C[6,6]C[6a]H)(C[6]C[6]H){1|N<3>,4|H<1>,5|C<3>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	109.0950	0.000	1	109.0950	0.000	1	109.0950	0.000	1	109.0950	0.000	1	109.1835	0.016	2	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6]	C[6]	N[5a,6]	3:3:1:1:	3:4:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6]H)(H)2	C[6](C[5,6]C[5,6a]C[5,6])(C[6]N[5a,6]HH)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6]H)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[6](C[5,6]C[5,6a]C[5,6])(C[6]N[5a,6]HH)(H){1|C<4>,2|N<3>,3|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	110.8490	0.000	1	110.8490	0.000	1	110.8490	0.000	1	109.2380	2.151	3	108.8061	1.139	7	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6]	C[6]	N[5a,6]	3:3:1:1:	3:4:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2	C[6](C[6,6]C[5,6]C[6,6])(C[6]N[5a,6]HH)(H)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6,6]C[5,6]C[6,6])(C[6]N[5a,6]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,1|S<2>,2|C<4>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	108.8850	0.000	1	108.8850	0.000	1	108.4325	0.410	2	109.2380	2.151	3	108.8061	1.139	7	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6]	C[6]	N[5a,6]	3:3:1:1:	3:4:1:	3:3:4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[5a,6]HH)(H)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]N[5a,6]HH)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	107.9800	0.000	1	107.9800	0.000	1	108.4325	0.410	2	109.2380	2.151	3	108.8061	1.139	7	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6]	C[6]	N[5a,6]	3:3:3:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:Cl-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H)	C[6](C[6]N[5a,6]HN)(C[6]C[6]H)(Cl)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5a,6]HN)(C[6]C[6]H)(Cl){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	108.1190	0.000	1	108.1190	0.000	1	108.1190	0.000	1	108.1190	0.000	1	108.8061	1.139	7	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6]	C[6]	N[5a,6]	3:3:4:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	C[6](C[6]N[5a,6]CH)(C[6]C[6]Cl)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[5a,6]CH)(C[6]C[6]Cl)(H){1|C<3>,1|H<1>,2|N<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	108.1810	0.000	1	108.1810	0.000	1	108.6033	0.688	3	108.6033	0.688	3	108.8061	1.139	7	108.0845	1.893	22
466	762	813	6:SP3_SP2_SP3	C[6]	C[6]	N[5a,6]	3:3:4:1:	4:3:1:	3:3:4:	N[5a,6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	C[6](C[6]N[5a,6]CH)(C[6]C[6]H)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5a,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	108.8145	1.053	2	108.8145	1.109	2	108.6033	0.688	3	108.6033	0.688	3	108.8061	1.139	7	108.0845	1.893	22
466	762	818	0:SP3_SP2_SP2	C[6,6]	C[6]	C[5,6]	3:4:3:1:	4:3:1:	4:4:3:	C[5,6]-3:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[5,6]-4:C[6,6]-4:C[5]-3:	C[6,6](C[5,6]C[5,6]C[5])(C[6,6]C[6]2H)(C[6]C[6]H)(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]C)(H)	C[5,6](C[5,6]C[5,6]C[6]O[5])(C[6,6]C[6,6]C[6]H)(C[5]C[5]C)	C[6,6](C[5,6]C[5,6]C[5])(C[6,6]C[6]2H)(C[6]C[6]H)(H){1|O<2>,2|C<3>,3|H<1>,5|C<4>}	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]C)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]C[6]O[5])(C[6,6]C[6,6]C[6]H)(C[5]C[5]C){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	115.8485	0.549	2	115.8485	0.302	2	115.8485	0.302	2	115.8485	0.302	2	114.7650	3.673	3	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6,6]	C[6]	C[5,6]	4:3:3:4:	4:4:1:	4:4:3:	C[3x6]-4:C[5,6]-3:C[6]-3:C-4:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[5,6]-4:C[5]-3:	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6]C[5,6]C[5])(C[6]C[6]O)(CH3)	C[6](C[6,6]C[3x6]C[5,6]C)(C[6]C[6]HH)(O)	C[5,6](C[6,6]C[3x6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6]C[5,6]C[5])(C[6]C[6]O)(CH3){1|O<2>,4|H<1>,7|C<4>}	C[6](C[6,6]C[3x6]C[5,6]C)(C[6]C[6]HH)(O){1|C<3>,2|H<1>,4|C<4>}	C[5,6](C[6,6]C[3x6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]H){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	112.5980	0.000	1	112.5980	0.000	1	112.5980	0.000	1	112.5980	0.000	1	114.7650	3.673	3	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	N[5,6]-3:C[6]-4:N[5]-3:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H)	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O)	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]N[6]H)(N[5]C[5]C)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O){1|C<3>,1|C<4>,2|H<1>,3|N<3>}	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]N[6]H)(N[5]C[5]C){2|C<4>,3|C<3>,3|H<1>}	115.0380	0.000	1	115.3640	0.213	2	115.3640	0.213	2	115.3640	0.213	2	115.3640	0.213	2	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	N[5,6]-3:C[6]-4:N[5]-3:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H)	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O)	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]N[6]H)(N[5]C[5]C)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O){1|C<3>,1|H<1>,2|N<3>,3|C<4>}	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]N[6]H)(N[5]C[5]C){2|C<4>,3|C<3>,3|H<1>}	115.6900	0.000	1	115.3640	0.213	2	115.3640	0.213	2	115.3640	0.213	2	115.3640	0.213	2	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	3:3:3:1:	4:3:1:	3:3:4:	C[5]-3:C[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	N[5]-3:N[5]-3:C[6]-4:	C[6](C[5]N[5]2)(C[6]C[6]H)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]H)(H)	C[5](N[5]C[6a]C[5])2(C[6]C[6]2H)	C[6](C[5]N[5]2)(C[6]C[6]H)2(H){2|H<1>,5|C<3>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|N<3>}	C[5](N[5]C[6a]C[5])2(C[6]C[6]2H){4|H<1>,6|C<3>}	112.9330	1.127	2	112.9330	1.270	2	112.9330	1.270	2	112.9330	1.270	2	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	3:3:3:1:	4:3:1:	4:2:2:	C[5,6]-3:C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5]-2:S[5]-2:	C[6](C[5,6]C[5,6]C[5])(C[5]C[5]S[5])(C[6]C[6]H)(H)	C[6](C[6]C[5,6]C[5]H)(C[6]O[6]H)(H)	C[5](C[6]C[5,6]C[6]H)(C[5]C[5])(S[5]C[5])	C[6](C[5,6]C[5,6]C[5])(C[5]C[5]S[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5,6]C[5]H)(C[6]O[6]H)(H){1|C<2>,1|S<2>,2|C<3>}	C[5](C[6]C[5,6]C[6]H)(C[5]C[5])(S[5]C[5]){3|C<3>,3|H<1>}	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	3:3:3:1:	4:3:1:	4:3:3:	N[6]-3:C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:N[5]-3:N[5]-3:	C[6](N[6]C[6]Re)(C[5]N[5]2)(C[6]C[6]H)(H)	C[6](C[6]C[5]N[6]H)(C[6]C[6]H)(H)	C[5](C[6]C[6]N[6]H)(N[5]C[6a]C[5])(N[5]C[5]Re)	C[6](N[6]C[6]Re)(C[5]N[5]2)(C[6]C[6]H)(H){1|H<1>,5|C<3>}	C[6](C[6]C[5]N[6]H)(C[6]C[6]H)(H){1|Re<6>,1|C<3>,1|H<1>,2|N<3>}	C[5](C[6]C[6]N[6]H)(N[5]C[6a]C[5])(N[5]C[5]Re){3|H<1>,4|C<3>}	115.6780	0.000	1	115.6780	0.000	1	115.6780	0.000	1	115.6780	0.000	1	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	3:4:3:1:	4:3:3:	4:4:2:	C[5]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-4:C[6]-4:S[5]-2:	C[6](C[5]C[5]S[5])(C[6]C[6]HH)(C[6]C[6]C)(H)	C[6](C[6]C[5]C[6]H)(C[6]O[6]C)(CCO)	C[5](C[5]C[5]HH)(C[6]C[6]2H)(S[5]C[5])	C[6](C[5]C[5]S[5])(C[6]C[6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]O[6]C)(CCO){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5](C[5]C[5]HH)(C[6]C[6]2H)(S[5]C[5]){3|C<3>,4|H<1>}	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6]-3:C[5]-3:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(C[5]C[5]2)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[5]H)(O)	C[5](C[6]C[5,6]C[6]H)(C[5]C[5]C)(C[5]C[5]O)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(C[5]C[5]2)(H){1|C<3>,1|N<3>,1|O<1>,3|H<1>,6|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[5]H)(O){2|C<3>,3|H<1>,5|C<4>}	C[5](C[6]C[5,6]C[6]H)(C[5]C[5]C)(C[5]C[5]O){1|O<1>,4|C<4>,4|H<1>}	115.2230	0.000	1	115.2230	0.000	1	115.2230	0.000	1	115.2230	0.000	1	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	4:3:3:1:	4:4:3:	3:3:4:	C[6]-4:C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[5]-3:C[5]-3:C[6]-4:	C[6](C[6]C[6]CH)(C[5]C[5]2)(C[6]C[6]C)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CHH)	C[5](C[5]C[5,6]C)(C[5]C[5,6]O)(C[6]C[6]2H)	C[6](C[6]C[6]CH)(C[5]C[5]2)(C[6]C[6]C)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CHH){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5]C[5,6]C)(C[5]C[5,6]O)(C[6]C[6]2H){2|H<1>,3|C<4>,4|C<3>}	112.8283	0.233	3	112.8283	0.054	3	112.8283	0.054	3	112.8283	0.054	3	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	4:3:3:1:	4:4:3:	4:3:3:	C[6]-4:C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[6](C[6]C[6]CH)(C[5]C[5]2)(C[6]C[6]C)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CHH)	C[5](C[6]C[6]2H)(C[5]C[5]C)(C[5]C[5]O)	C[6](C[6]C[6]CH)(C[5]C[5]2)(C[6]C[6]C)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CHH){1|C<4>,3|C<3>,3|H<1>}	C[5](C[6]C[6]2H)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,3|C<4>,4|H<1>}	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	4:3:3:1:	4:4:3:	4:4:3:	C[6]-4:C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[5]-4:C[6]-4:C[5]-3:	C[6](C[6]O[6]HH)(C[5]C[5]2)(C[6]C[6]C)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HS)(CHH)	C[5](C[5]N[5]HH)(C[6]C[6]2H)(C[5]C[5]H)	C[6](C[6]O[6]HH)(C[5]C[5]2)(C[6]C[6]C)(H){1|N<3>,1|S<4>,2|C<4>,4|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]HS)(CHH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]N[5]HH)(C[6]C[6]2H)(C[5]C[5]H){1|C<3>,1|C<4>,1|O<2>,1|S<4>,4|H<1>}	114.5740	0.000	1	114.5740	0.000	1	114.5740	0.000	1	114.5740	0.000	1	112.3955	7.540	13	113.1203	7.238	18
466	762	818	0:SP3_SP2_SP2	C[6]	C[6]	C[5]	4:3:3:2:	4:3:1:	4:3:2:	C[6]-4:C[5]-3:C[6]-3:C-2:	C[6]-4:C[6]-3:O-1:	C[6]-4:C[5]-3:N[5]-2:	C[6](C[6]C[5]C[6]C)(C[5]C[5]N[5])(C[6]C[6]O)(CN)	C[6](C[6]C[5]C[6]C)(C[6]C[6]Cl)(O)	C[5](C[6]C[6]2C)(C[5]C[5]H)(N[5]C[5])	C[6](C[6]C[5]C[6]C)(C[5]C[5]N[5])(C[6]C[6]O)(CN){1|Cl<1>,1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6](C[6]C[5]C[6]C)(C[6]C[6]Cl)(O){1|Cl<1>,1|C<2>,1|N<2>,3|C<3>}	C[5](C[6]C[6]2C)(C[5]C[5]H)(N[5]C[5]){1|C<2>,1|H<1>,1|O<1>,4|C<3>}	106.8190	0.089	2	106.8190	0.008	2	106.8190	0.008	2	106.8190	0.008	2	112.3955	7.540	13	113.1203	7.238	18
466	762	818	6:SP3_SP2_SP2	C[3x6]	C[6,6]	C[5,6,6]	3:4:3:1:	4:3:1:	3:4:3:	C[5,6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[5,6,6]-3:C[3x6]-4:C[5]-3:	C[3x6](C[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]H)(H)	C[5,6,6](C[5,6,6]C[3x6]C[5])(C[3x6]C[6,6]2H)(C[5]N[5]C)	C[3x6](C[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5])(C[3x6]C[6,6]2H)(C[5]N[5]C){1|C<4>,2|C<3>,4|H<1>}	106.6303	0.835	8	106.6303	0.698	8	106.6303	0.698	8	106.6303	0.698	8	106.6303	0.698	8	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6,6]	C[6,6]	C[5,6]	3:3:4:3:	4:4:1:	4:3:2:	C[5,6]-3:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-1:	C[6,6]-4:C[5,6]-3:O[5]-2:	C[6,6](C[5,6]C[5,6]O[5])(C[6,6]C[6,6]O)(C[6]C[6]CC)(CCO)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2C)(O)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(O[5]C[5])	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>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2C)(O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(O[5]C[5]){2|O<1>,3|H<1>,5|C<4>}	106.1983	0.454	3	106.1983	0.206	3	106.1983	0.206	3	106.1983	0.206	3	105.1516	2.008	9	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6,6]	C[6,6]	C[5,6]	3:3:4:4:	4:4:1:	4:4:2:	C[5,6]-3:C[6,6]-3:C[6]-4:C-4:	C[6,6]-4:C[6,6]-4:O-1:	C[5,6]-4:C[6,6]-4:N[5]-2:	C[6,6](C[5,6]C[5,6]N[5])(C[6,6]C[6,6]O)(C[6]N[6]HH)(CH3)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2Cl)(O)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(N[5]C[5,6a])	C[6,6](C[5,6]C[5,6]N[5])(C[6,6]C[6,6]O)(C[6]N[6]HH)(CH3){1|Cl<1>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2Cl)(O){1|N<2>,1|N<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(N[5]C[5,6a]){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	107.4010	0.000	1	107.4010	0.000	1	107.4010	0.000	1	107.4010	0.000	1	105.1516	2.008	9	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6,6]	C[6,6]	C[5,6]	3:3:4:4:	4:4:3:	4:4:2:	C[5,6]-3:C[6,6]-3:C[6]-4:C-4:	C[6,6]-4:C[6,6]-4:C-3:	C[5,6]-4:C[6,6]-4:N[5]-2:	C[6,6](C[5,6]C[5,6]N[5])(C[6,6]C[6,6]C)(C[6]N[6]HH)(CH3)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2O)(CHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(N[5]C[5,6a])	C[6,6](C[5,6]C[5,6]N[5])(C[6,6]C[6,6]C)(C[6]N[6]HH)(CH3){1|O<2>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6]2O)(CHH){1|N<2>,1|N<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(N[5]C[5,6a]){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	104.0736	0.612	5	104.0736	0.375	5	104.0736	0.375	5	104.0736	0.375	5	105.1516	2.008	9	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6,6]	C[6]	C[5,6,6]	3:3:3:4:	4:4:3:	4:4:2:	C[5,6,6]-3:C[6]-3:N[6]-3:C-4:	C[6,6]-4:C[6]-4:C-3:	C[5,6,6]-4:C[6,6]-4:N[5]-2:	C[6,6](C[5,6,6]C[5,6,6]N[5])(C[6]C[6]C)(N[6]C[6]C)(CH3)	C[6](C[6,6]C[5,6,6]N[6]C)(C[6]C[6]HH)(CCH)	C[5,6,6](C[5,6,6]C[5,6a]C[6]2)(C[6,6]C[6]N[6]C)(N[5]C[5,6a])	C[6,6](C[5,6,6]C[5,6,6]N[5])(C[6]C[6]C)(N[6]C[6]C)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[5,6,6]N[6]C)(C[6]C[6]HH)(CCH){1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C[5,6,6](C[5,6,6]C[5,6a]C[6]2)(C[6,6]C[6]N[6]C)(N[5]C[5,6a]){3|C<4>,3|H<1>,4|C<3>}	101.2620	0.000	1	101.2620	0.000	1	101.2620	0.000	1	101.2620	0.000	1	101.2620	0.000	1	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:1:1:	3:4:4:	3:4:2:	C[6,6]-3:C[5,6]-3:H-1:H-1:	C[6,6]-3:C[5,6]-4:C[6]-4:	C[5,6]-3:C[6]-4:O[5]-2:	C[6](C[6,6]C[5,6]C[6,6])(C[5,6]C[5,6]O[5])(H)2	C[6,6](C[6,6]C[5,6,6]C[6])(C[5,6]C[5,6]O[5]H)(C[6]C[5,6]HH)	C[5,6](C[5,6]C[6]O[5])(C[6]C[6,6]HH)(O[5]C[5])	C[6](C[6,6]C[5,6]C[6,6])(C[5,6]C[5,6]O[5])(H)2{1|C<2>,1|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[5,6,6]C[6])(C[5,6]C[5,6]O[5]H)(C[6]C[5,6]HH){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]O[5])(C[6]C[6,6]HH)(O[5]C[5]){1|C<3>,1|C<4>,2|H<1>}	117.7760	0.000	1	117.7760	0.000	1	117.7760	0.000	1	117.7760	0.000	1	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:1:1:	4:3:4:	3:4:2:	C[6,6]-3:C[5,6]-3:H-1:H-1:	C[5,6,6]-4:C[6,6]-3:C[6]-4:	C[5,6]-3:C[6]-4:O[5]-2:	C[6](C[6,6]C[5,6,6]C[6,6])(C[5,6]C[5,6]O[5])(H)2	C[6,6](C[5,6,6]C[5,5,6,6]C[5]C[6])(C[6,6]C[5,6]C[6])(C[6]C[5,6]HH)	C[5,6](C[5,6]C[6]O[5])(C[6]C[6,6]HH)(O[5]C[5])	C[6](C[6,6]C[5,6,6]C[6,6])(C[5,6]C[5,6]O[5])(H)2{1|C<2>,1|O<2>,5|C<4>}	C[6,6](C[5,6,6]C[5,5,6,6]C[5]C[6])(C[6,6]C[5,6]C[6])(C[6]C[5,6]HH){1|N<3>,2|C<3>,2|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[6]O[5])(C[6]C[6,6]HH)(O[5]C[5]){1|C<3>,1|C<4>,2|H<1>}	118.6600	0.000	1	118.6600	0.000	1	118.6600	0.000	1	118.6600	0.000	1	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]C[6a]H)(C[5]C[5,6a]O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,1|N<3>,2|C<4>,2|O<1>,4|C<3>}	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,4|H<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]C[6a]H)(C[5]C[5,6a]O){7|C<3>}	107.5030	0.000	1	107.4400	0.212	4	107.4400	0.212	4	107.4400	0.212	4	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]C[6a]H)(C[5]C[5,6a]O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,2|H<1>,2|O<1>,4|C<3>}	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O){2|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]C[6a]H)(C[5]C[5,6a]O){1|C<4>,6|C<3>}	107.4190	0.561	3	107.4400	0.212	4	107.4400	0.212	4	107.4400	0.212	4	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[6]-4:C[5,6]-3:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(C[5]N[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,2|N<3>,2|O<1>,3|C<3>}	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,4|H<1>,5|C<3>}	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(C[5]N[5]O){1|C<4>,1|O<1>,5|C<3>}	107.1220	0.270	2	107.1220	0.073	2	107.3927	0.256	3	107.3927	0.256	3	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[6]-4:C[5,6]-3:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(C[5]O[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,4|H<1>,5|C<3>}	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(C[5]O[5]O){2|H<1>,5|C<3>}	107.9340	0.000	1	107.9340	0.000	1	107.3927	0.256	3	107.3927	0.256	3	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:3:1:	4:3:3:	4:3:4:	C[5,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[6]-4:C[5,6]-3:S[5]-4:	C[6](C[5,6]C[5,6]S[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(S[5]C[5]OO)	C[6](C[5,6]C[5,6]S[5])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|H<1>,3|O<1>,4|C<4>}	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(S[5]C[5]OO){4|H<1>,5|C<3>}	106.8450	0.000	1	106.8450	0.000	1	106.8450	0.000	1	106.8450	0.000	1	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:4:1:	3:4:3:	3:4:3:	C[5,6]-3:C[6,6]-3:C-4:H-1:	C[6,6]-3:C[6]-4:C[6]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CC[6a]HH)(H)	C[6,6](C[6,6]C[6]N[6])(C[6]C[5,6]CH)(C[6]C[6]O)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]CH)(C[5]C[5,6a]O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CC[6a]HH)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[6,6](C[6,6]C[6]N[6])(C[6]C[5,6]CH)(C[6]C[6]O){1|C<4>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]CH)(C[5]C[5,6a]O){5|C<3>}	107.6390	0.000	1	107.6390	0.000	1	107.6390	0.000	1	107.6390	0.000	1	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6,6]	C[5,6]	3:3:4:3:	3:4:3:	3:4:3:	C[5,6]-3:C[6,6]-3:C-4:C-3:	C[6,6]-3:C[6]-4:C[6]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO)	C[6,6](C[6,6]C[6]N[6])(C[6]C[5,6]CC)(C[6]C[6]O)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]CC)(C[5]C[5,6a]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>}	C[6,6](C[6,6]C[6]N[6])(C[6]C[5,6]CC)(C[6]C[6]O){1|C<4>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]CC)(C[5]C[5,6a]O){5|C<3>}	106.2790	0.000	1	106.2790	0.000	1	106.2790	0.000	1	106.2790	0.000	1	109.0947	18.433	12	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6,6]	3:3:3:2:	4:3:1:	4:3:4:	C[5,6,6]-3:C[6a]-3:C[6]-3:O-2:	C[6]-4:C[6]-3:H-1:	C[5,5,6]-4:C[5,6,6]-3:C[6]-4:	C[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6a]C[6a]2)(C[6]C[6]H)(OC)	C[6](C[6]C[5,6,6]C[6a]O)(C[6]C[6]H)(H)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6]C[6a]C[6]O)	C[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6a]C[6a]2)(C[6]C[6]H)(OC){3|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6,6]C[6a]O)(C[6]C[6]H)(H){1|C<4>,1|O<2>,4|C<3>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6]C[6a]C[6]O){1|O<2>,5|C<3>,5|H<1>}	109.1930	0.007	2	109.1930	0.000	2	109.1930	0.000	2	109.1930	0.000	2	109.1930	0.000	2	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:1:	3:4:2:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[6]-4:O[5]-2:	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]H)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[6]P[5])(C[6]C[6]HH)(O[5]C[5])	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(H){1|O<2>,2|C<3>}	C[5,6](C[5,6]C[6]P[5])(C[6]C[6]HH)(O[5]C[5]){1|Pd<4>,2|C<3>,2|C<4>,2|H<1>}	118.1330	0.000	1	118.1330	0.000	1	118.1330	0.000	1	118.1330	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:1:	3:4:3:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]O[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(H)2{1|C<2>,1|O<1>,1|O<2>,2|C<4>}	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]O[5]O){1|B<4>,1|C<3>,4|H<1>}	109.6370	0.000	1	109.6370	0.000	1	109.8435	0.085	2	109.8435	0.085	2	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:1:	3:4:3:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]O[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(H){2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]O[5]O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	110.0500	0.000	1	110.0500	0.000	1	109.8435	0.085	2	109.8435	0.085	2	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:1:	3:4:4:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]P[5]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(H)2{1|P<4>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]P[5]HH)(C[6]C[6]HH){1|O<2>,2|C<3>,5|H<1>}	112.3175	0.268	2	112.3175	0.072	2	112.3175	0.072	2	112.3175	0.072	2	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:2:	3:4:4:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-2:	C[5,6]-3:C[5,5]-4:C[6]-4:	C[6](C[5,6]C[5,5]C[5,6])(C[6]C[6]O)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]I)(OC)	C[5,6](C[5,6]C[5,6a]C[6])(C[5,5]C[5,6a]3)(C[6]C[6]HH)	C[6](C[5,6]C[5,5]C[5,6])(C[6]C[6]O)(H)2{1|I<1>,5|C<3>}	C[6](C[6]C[5,6]HH)(C[6]C[6]I)(OC){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[5,5]C[5,6a]3)(C[6]C[6]HH){1|H<1>,1|O<2>,7|C<3>}	121.0470	0.000	1	121.0470	0.000	1	121.0470	0.000	1	121.0470	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:2:	4:3:4:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-2:	C[5,6,6]-4:C[5,6]-3:C[6]-4:	C[6](C[5,6]C[5,6,6]C[5,6])(C[6]C[6]O)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(OH)	C[5,6](C[5,6,6]C[5,6,6]C[6]2)(C[5,6]C[6]O[5])(C[6]C[6]HH)	C[6](C[5,6]C[5,6,6]C[5,6])(C[6]C[6]O)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6]2)(C[5,6]C[6]O[5])(C[6]C[6]HH){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	113.4910	0.000	1	113.4910	0.000	1	113.4910	0.000	1	113.4910	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:1:1:	4:3:3:	3:4:4:	C[5,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]C)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO)	C[5,6](C[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]C)(H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]C[6]HH){2|C<3>,2|O<1>,4|H<1>}	112.5550	0.593	2	112.5550	0.351	2	112.5550	0.351	2	112.5550	0.351	2	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:1:	3:4:3:	C[5,6]-3:C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[5]C[5]S[5])(C[6]C[6]H)(H)	C[6](C[6]C[5,6]C[5]H)(C[6]O[6]H)(H)	C[5,6](C[5,6]C[5]O[6])(C[6]C[5]C[6]H)(C[5]C[5]O)	C[6](C[5,6]C[5,6]C[5])(C[5]C[5]S[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5,6]C[5]H)(C[6]O[6]H)(H){1|C<2>,1|S<2>,2|C<3>}	C[5,6](C[5,6]C[5]O[6])(C[6]C[5]C[6]H)(C[5]C[5]O){1|C<2>,1|C<3>,1|S<2>,5|H<1>}	107.0600	0.000	1	107.0600	0.000	1	107.0600	0.000	1	107.0600	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:1:	4:3:4:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[5,6]-3:C[5]-4:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]C)(H)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]C)(H){1|C<4>,3|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	105.6080	0.000	1	105.6080	0.000	1	105.6080	0.000	1	105.6080	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:2:	4:3:3:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CN)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]N[6])(C[5]N[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|O<1>,2|H<1>,3|C<3>,3|N<3>}	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CN){1|C<4>,4|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]N[6])(C[5]N[5]O){1|C<2>,1|O<1>,2|C<4>,3|C<3>}	105.6040	0.000	1	105.6040	0.000	1	105.6040	0.000	1	105.6040	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:2:	4:3:4:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-2:	C[6]-4:C[5,6]-3:C[5]-4:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|Cl<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN){1|C<4>,3|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	106.3950	0.000	1	106.3950	0.000	1	106.3950	0.000	1	106.1490	0.261	3	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:2:	4:3:4:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-2:	C[6]-4:C[5,6]-3:S[5]-4:	C[6](C[5,6]C[5,6]S[5])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(S[5]C[5]OO)	C[6](C[5,6]C[5,6]S[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN){1|S<4>,3|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(S[5]C[5]OO){1|C<2>,3|C<3>,4|H<1>}	106.0260	0.656	2	106.0260	0.431	2	106.0260	0.431	2	106.1490	0.261	3	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(CCO)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O){1|H<1>,6|C<3>}	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6]-3:C[5a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[5,6]-3:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]C)(COO)	C[5,6](C[6]C[5a]C[6]H)(C[5,6]C[5]N[6])(C[5]N[5]O)	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	C[5,6](C[6]C[5a]C[6]H)(C[5,6]C[5]N[6])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<2>,1|S<2>,3|C<3>}	108.3210	0.000	1	108.3210	0.000	1	108.3210	0.000	1	108.1970	0.774	3	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[5,6]-3:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(COO)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]N[6])(C[5]C[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|F<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]N[6])(C[5]C[5]O){4|C<3>,5|H<1>}	109.0080	0.000	1	109.0080	0.000	1	108.1350	1.524	2	108.1970	0.774	3	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[5,6]-3:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CNO)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]N[6])(C[5]N[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|O<1>,2|H<1>,3|C<3>,3|N<3>}	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CNO){5|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]N[6])(C[5]N[5]O){1|C<4>,1|O<1>,5|C<3>}	107.2620	0.000	1	107.2620	0.000	1	108.1350	1.524	2	108.1970	0.774	3	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:4:1:	4:3:2:	3:4:4:	C[5,6]-3:C[6]-3:B-4:H-1:	C[6]-4:C[6]-3:C-2:	C[5,6]-3:C[5]-4:C[6]-4:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]C)(BC[5]HH)(H)	C[6](C[6]C[5,6]BH)(C[6]C[6]H)(CN)	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]BH)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]C)(BC[5]HH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[5,6]BH)(C[6]C[6]H)(CN){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]BH){1|C<2>,1|C<3>,1|O<1>,2|H<1>}	107.7880	0.000	1	107.7880	0.000	1	107.7880	0.000	1	107.7880	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:4:4:	3:4:1:	4:4:2:	C[5,6]-3:C[6]-3:C-4:C-4:	C[6]-3:C[6]-4:H-1:	C[5,6,6]-4:C[6]-4:N[5]-2:	C[6](C[5,6]C[5,6,6]N[5])(C[6]C[6]H)(CH3)2	C[6](C[6]C[6,6]C[6a])(C[6]C[5,6]CC)(H)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]CC)(N[5]O[5])	C[6](C[5,6]C[5,6,6]N[5])(C[6]C[6]H)(CH3)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6]C[6a])(C[6]C[5,6]CC)(H){1|C<4>,1|N<2>,3|C<3>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]CC)(N[5]O[5]){2|H<1>,3|C<3>}	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:4:4:	4:3:1:	3:4:4:	C[5,6]-3:C[6]-3:C-4:C-4:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(CCHH)(CH3)	C[6](C[6]C[5,6]CC)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]O[5]O)(C[6]C[6]CC)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[6](C[6]C[5,6]CC)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]O[5]O)(C[6]C[6]CC){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	108.1710	0.000	1	108.1710	0.000	1	108.1710	0.000	1	108.1710	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	818	6:SP3_SP2_SP2	C[6]	C[6]	C[5,6]	3:3:4:4:	4:3:2:	3:4:3:	C[5,6]-3:C[6]-3:C-4:C-4:	C[6]-4:C[6]-3:N-2:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]N)(CCHH)2	C[6](C[6]C[5,6]CC)(C[6]O[6]N)(NC[6])	C[5,6](C[5,6]C[5]O[6])(C[6]C[6]CC)(C[5]O[5]O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]N)(CCHH)2{1|C<3>,1|N<2>,1|O<1>,2|O<2>}	C[6](C[6]C[5,6]CC)(C[6]O[6]N)(NC[6]){2|C<3>}	C[5,6](C[5,6]C[5]O[6])(C[6]C[6]CC)(C[5]O[5]O){1|C<3>,2|N<2>}	101.6560	0.000	1	101.6560	0.000	1	101.6560	0.000	1	101.6560	0.000	1	109.4240	18.814	23	108.0899	15.453	55
466	762	830	0:SP3_SP-NON_SP2	C[3x6]	C[6,6]	F	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-3:F-1:	C[3x6]-4:C[6,6]-4:O-1:	C[3x6]-4:	C[3x6](C[6,6]C[6,6]HH)2(C[6,6]C[6,6]O)(F)	C[6,6](C[3x6]C[6,6]2F)(C[6,6]N[3x6]HH)(O)	F(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[6,6]HH)2(C[6,6]C[6,6]O)(F){1|N<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2F)(C[6,6]N[3x6]HH)(O){2|C<4>,5|H<1>}	F(C[3x6]C[6,6]3)	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[4x6]	C[3x6]	F	4:3:3:1:	4:4:1:	4:	C[3x6]-4:C[3x6]-3:C[6,6]-3:F-1:	C[4,3x6]-4:C[4x6]-4:O-1:	C[4x6]-4:	C[4x6](C[3x6]C[4,3x6]HH)(C[3x6]C[4,3x6]O)(C[6,6]C[6,6]F)(F)	C[3x6](C[4,3x6]C[4,3x6]C[4,6]F)(C[4x6]C[3x6]C[6,6]F)(O)	F(C[4x6]C[3x6]2C[6,6])	C[4x6](C[3x6]C[4,3x6]HH)(C[3x6]C[4,3x6]O)(C[6,6]C[6,6]F)(F){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	C[3x6](C[4,3x6]C[4,3x6]C[4,6]F)(C[4x6]C[3x6]C[6,6]F)(O){1|C<3>,1|C<4>,2|F<1>,4|H<1>}	F(C[4x6]C[3x6]2C[6,6])	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[4x6]	C[6,6]	F	4:3:3:1:	3:4:1:	4:	C[3x6]-4:C[3x6]-3:C[6,6]-3:F-1:	C[6,6]-3:C[4x6]-4:F-1:	C[4x6]-4:	C[4x6](C[3x6]C[4,3x6]HH)(C[3x6]C[4,3x6]O)(C[6,6]C[6,6]F)(F)	C[6,6](C[6,6]C[4,3x6]C[6a])(C[4x6]C[3x6]2F)(F)	F(C[4x6]C[3x6]2C[6,6])	C[4x6](C[3x6]C[4,3x6]HH)(C[3x6]C[4,3x6]O)(C[6,6]C[6,6]F)(F){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	C[6,6](C[6,6]C[4,3x6]C[6a])(C[4x6]C[3x6]2F)(F){1|F<1>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	F(C[4x6]C[3x6]2C[6,6])	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6,6]	C[6,6]	F	3:4:3:1:	4:4:3:	4:	C[6,6]-3:C[6]-4:C[6]-3:F-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(C[6]C[6]H)(F)	C[6,6](C[6]C[6a]2C[6])(C[6,6]C[6]2F)(C[6]C[6]H)	F(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(C[6]C[6]H)(F){1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[6]C[6a]2C[6])(C[6,6]C[6]2F)(C[6]C[6]H){1|C<4>,1|O<1>,5|C<3>,5|H<1>}	F(C[6,6]C[6,6]C[6]2)	107.7655	0.442	6	107.7655	0.196	6	107.7655	0.196	6	107.7655	0.196	6	107.3457	1.396	7	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6,6]	C[6,6]	F	4:3:4:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-3:C-4:F-1:	C[3x6]-4:C[6,6]-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CC[6a]HH)(F)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CF)(O)	F(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CC[6a]HH)(F){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CF)(O){1|C<4>,2|C<3>,3|H<1>}	F(C[6,6]C[3x6]C[6,6]C)	104.8270	0.000	1	104.8270	0.000	1	104.8270	0.000	1	104.8270	0.000	1	107.3457	1.396	7	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6,6]	C[6]	F	3:4:3:1:	4:3:1:	4:	C[6,6]-3:C[6]-4:C[6]-3:F-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(C[6]C[6]H)(F)	C[6](C[6,6]C[6,6]C[6]F)(C[6]C[6]H)(H)	F(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(C[6]C[6]H)(F){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]F)(C[6]C[6]H)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	F(C[6,6]C[6,6]C[6]2)	105.5130	0.301	6	105.5130	0.091	6	105.5130	0.091	6	105.5130	0.091	6	105.3320	1.992	9	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6,6]	C[6]	F	4:3:4:1:	3:4:1:	4:	C[6,6]-4:C[6]-3:C[6]-4:F-1:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]O[6]2C)(C[6]C[6,6a]O)(C[6]C[6]CH)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]F)(O)	F(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]O[6]2C)(C[6]C[6,6a]O)(C[6]C[6]CH)(F){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]F)(O){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	F(C[6,6]C[6,6]C[6]2)	108.0990	0.000	1	108.0990	0.000	1	108.0990	0.000	1	108.0990	0.000	1	105.3320	1.992	9	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6,6]	C[6]	F	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-3:F-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(F)	C[6](C[6,6]C[6,6]2F)(C[6]C[5,6]HH)(O)	F(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(F){2|C<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]2F)(C[6]C[5,6]HH)(O){1|H<1>,2|C<3>,5|C<4>}	F(C[6,6]C[6,6]2C[6])	103.4055	0.450	2	103.4055	0.203	2	103.4055	0.203	2	103.4055	0.203	2	105.3320	1.992	9	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6,6]	F	3:2:1:1:	3:3:4:	4:	C[6,6]-3:O[6]-2:F-1:H-1:	C[6,6a]-3:C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6])(O[6]S[6])(F)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2)(C[6]O[6]FH)	F(C[6]C[6,6]O[6]H)	C[6](C[6,6]C[6,6a]C[6,6])(O[6]S[6])(F)(H){1|O<1>,2|C<3>,2|C<4>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2)(C[6]O[6]FH){1|C<4>,1|S<3>,2|C<3>,5|H<1>}	F(C[6]C[6,6]O[6]H)	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	109.0545	5.996	2	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6,6]	F	3:4:1:1:	4:4:3:	4:	C[6,6]-3:C[6]-4:F-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(F)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]FH)(C[6]C[6]H)	F(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(F)(H){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]FH)(C[6]C[6]H){1|O<1>,3|C<4>,5|H<1>}	F(C[6]C[6,6]C[6]H)	107.3230	0.000	1	107.3230	0.000	1	107.3230	0.000	1	107.3230	0.000	1	109.0545	5.996	2	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	2:3:1:1:	3:4:1:	4:	S[6]-2:C[6]-3:F-1:F-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6,6a])(C[6]N[6]O)(F)2	C[6](N[6]C[6,6a]H)(C[6]S[6]FF)(O)	F(C[6]C[6]S[6]F)	C[6](S[6]C[6,6a])(C[6]N[6]O)(F)2{1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]S[6]FF)(O){2|C<3>}	F(C[6]C[6]S[6]F)	107.2270	1.714	2	107.2270	2.938	2	107.2270	2.938	2	107.2270	2.938	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:3:1:1:	3:4:1:	4:	C[6,6a]-3:C[6]-3:F-1:F-1:	C[5a,6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]2)(C[6]C[5a,6]O)(F)2	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]FF)(O)	F(C[6]C[6,6a]C[6]F)	C[6](C[6,6a]C[6,6a]2)(C[6]C[5a,6]O)(F)2{1|C<4>,4|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]FF)(O){1|C<4>,1|O<2>,3|C<3>}	F(C[6]C[6,6a]C[6]F)	105.2060	0.429	2	105.2060	0.184	2	105.2060	0.184	2	105.2060	0.184	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:3:1:1:	3:4:2:	4:	C[6,6a]-3:C[6]-3:F-1:F-1:	N[5a,6]-3:C[6]-4:N-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]N)(F)2	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]FF)(NC[6a])	F(C[6]C[6,6a]C[6]F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]N)(F)2{1|H<1>,4|C<3>}	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]FF)(NC[6a]){5|C<3>}	F(C[6]C[6,6a]C[6]F)	107.6000	2.356	2	107.6000	5.551	2	107.6000	5.551	2	107.6000	5.551	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:3:1:1:	4:3:1:	4:	C[6]-3:C[6]-3:Cl-1:F-1:	C[6]-4:C[6]-3:F-1:	C[6]-4:	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F)	C[6](C[6]C[6]ClF)(C[6]C[3,6]F)(F)	F(C[6]C[6]2Cl)	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F){2|C<4>,2|F<1>}	C[6](C[6]C[6]ClF)(C[6]C[3,6]F)(F){1|F<1>,1|O<1>,2|C<4>}	F(C[6]C[6]2Cl)	109.2030	0.093	2	109.2030	0.009	2	109.2030	0.009	2	109.2030	0.009	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:3:1:1:	4:4:1:	4:	C[6]-3:C[6]-3:Cl-1:F-1:	C[3,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F)	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]ClF)(O)	F(C[6]C[6]2Cl)	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F){2|C<4>,2|F<1>}	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]ClF)(O){1|H<1>,2|C<3>,2|F<1>}	F(C[6]C[6]2Cl)	107.0380	0.424	2	107.0380	0.180	2	107.0380	0.180	2	107.0380	0.180	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-3:N-3:F-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(NSS)(F)	C[6](C[6]C[6,6a]FN)(O[6]C[6])(O)	F(C[6]C[6,6a]C[6]N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(NSS)(F){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]FN)(O[6]C[6])(O){2|C<3>,2|H<1>}	F(C[6]C[6,6a]C[6]N)	105.1980	0.000	1	105.1980	0.000	1	105.1980	0.000	1	105.1980	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:3:4:1:	3:4:1:	4:	C[6]-3:C[6a]-3:C[6]-4:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]F)(O)	F(C[6]C[6a]C[6]2)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH)(F){4|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]F)(O){1|C<4>,3|H<1>,4|C<3>}	F(C[6]C[6a]C[6]2)	103.6335	0.185	2	103.6335	0.034	2	103.6335	0.034	2	103.6335	0.034	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:F-1:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]OO)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FF)(O)	F(C[6]C[6]2F)	C[6](C[6]C[6,6a]O)(C[6]C[6]OO)(F)2{1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FF)(O){1|H<1>,2|O<2>,3|C<3>}	F(C[6]C[6]2F)	109.1915	1.684	2	109.1915	2.835	2	108.6720	5.256	4	108.4838	4.119	5	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:F-1:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]HN)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FF)(O)	F(C[6]C[6]2F)	C[6](C[6]C[6,6a]O)(C[6]O[6]HN)(F)2{2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FF)(O){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	F(C[6]C[6]2F)	108.1525	3.443	2	108.1525	11.854	2	108.6720	5.256	4	108.4838	4.119	5	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:1:1:	3:4:1:	4:	C[6]-3:C[6]-4:F-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(F)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FH)(O)	F(C[6]C[6]2H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(F)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FH)(O){1|C<4>,2|C<3>,3|H<1>}	F(C[6]C[6]2H)	107.7310	0.000	1	107.7310	0.000	1	107.7310	0.000	1	108.4838	4.119	5	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:3:1:	3:4:3:	4:	C[6]-3:C[6]-4:C-3:F-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F)	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]H)	F(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F){1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	F(C[6]C[6]2C)	109.6810	0.000	1	109.6810	0.000	1	109.6810	0.000	1	109.6810	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:3:1:	4:3:3:	4:	C[6a]-3:C[6]-4:C[6]-3:F-1:	C[6]-4:C[6]-3:N-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]N)(F)	C[6](C[6]C[6a]C[6]F)(C[6]C[6]H)(NCH)	F(C[6]C[6a]C[6]2)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]N)(F){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]F)(C[6]C[6]H)(NCH){1|C<4>,2|C<3>,4|H<1>}	F(C[6]C[6a]C[6]2)	105.9810	0.000	1	105.9810	0.000	1	105.9810	0.000	1	105.9810	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:3:1:	4:4:1:	4:	C[6a]-3:C[6]-4:C[6]-3:F-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(F)	C[6](C[6]C[6a]C[6]F)(C[6]C[6]HH)(O)	F(C[6]C[6a]C[6]2)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(F){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]F)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,4|H<1>}	F(C[6]C[6a]C[6]2)	102.6880	0.000	1	102.6880	0.000	1	102.6880	0.000	1	102.6880	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	3:4:4:1:	3:4:1:	4:	C[6]-3:C[6]-4:C-4:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]HN)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(O)	F(C[6]C[6]2C)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]HN)(F){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(O){1|C<4>,2|C<3>,3|H<1>}	F(C[6]C[6]2C)	105.2990	3.876	2	105.2990	15.026	2	105.2990	15.026	2	105.2990	15.026	2	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	3:4:1:	4:	C[5,6]-4:C[6]-3:F-1:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]O)(F)2	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[5,6]FF)(O)	F(C[6]C[5,6]C[6]F)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]O)(F)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[5,6]FF)(O){1|H<1>,2|C<4>,3|C<3>}	F(C[6]C[5,6]C[6]F)	107.0480	2.247	2	107.0480	5.050	2	107.0480	5.050	2	107.2918	2.535	6	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	3:4:1:	4:	C[6]-4:C[6]-3:F-1:F-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]O)(F)2	C[6](N[6]C[6,6a]C)(C[6]C[6]FF)(O)	F(C[6]C[6]2F)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]O)(F)2{1|C<4>,4|C<3>}	C[6](N[6]C[6,6a]C)(C[6]C[6]FF)(O){1|H<1>,3|C<3>}	F(C[6]C[6]2F)	106.9695	2.577	2	106.9695	6.643	2	106.9695	6.643	2	107.2918	2.535	6	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	3:4:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-3:C[6]-4:F-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]F)(F)(H)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]FH)(F)	F(C[6]C[6]2H)	C[6](C[6]C[5,6]HH)(C[6]C[6]F)(F)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5,6]C[6a])(C[6]C[6]FH)(F){1|C<4>,1|F<1>,2|H<1>,3|C<3>}	F(C[6]C[6]2H)	107.8580	0.113	2	107.8580	0.013	2	107.8580	0.013	2	107.2918	2.535	6	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	3:4:4:	4:	C[6]-4:C[6]-3:F-1:F-1:	C[6]-3:C[6]-4:C-4:	C[6]-4:	C[6](C[6]N[5a,6]FF)(C[6]C[6]C)(F)2	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]FF)(CH3)	F(C[6]C[6]2F)	C[6](C[6]N[5a,6]FF)(C[6]C[6]C)(F)2{3|C<3>}	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]FF)(CH3){1|N<2>,1|N<3>,2|C<3>,2|F<1>}	F(C[6]C[6]2F)	110.8178	1.385	4	110.8178	1.918	4	110.8178	1.918	4	110.8178	1.918	4	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:F-1:F-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(F)2	C[6](C[6]C[5,6]FF)(C[6]C[6]H)(H)	F(C[6]C[5,6]C[6]F)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(F)2{2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]FF)(C[6]C[6]H)(H){1|H<1>,2|C<4>,2|O<2>}	F(C[6]C[5,6]C[6]F)	109.6440	0.066	2	109.8988	0.090	4	109.8988	0.090	4	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:F-1:F-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(F)2	C[6](C[6]C[5,6]FF)(C[6]C[6]H)(H)	F(C[6]C[5,6]C[6]F)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(F)2{2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]FF)(C[6]C[6]H)(H){1|O<2>,2|C<4>,2|H<1>}	F(C[6]C[5,6]C[6]F)	110.1535	0.086	2	109.8988	0.090	4	109.8988	0.090	4	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:F-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]O[6]CH)(C[6]C[6]H)(F)2	C[6](C[6]C[6]FF)(C[6]C[6]H)(H)	F(C[6]C[6]2F)	C[6](C[6]O[6]CH)(C[6]C[6]H)(F)2{1|C<3>,1|H<1>}	C[6](C[6]C[6]FF)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	F(C[6]C[6]2F)	110.1535	0.766	2	110.1535	0.586	2	110.1535	0.586	2	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(F)(H)	C[6](C[6]C[6]FH)(C[6]C[6]H)(H)	F(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(F)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]FH)(C[6]C[6]H)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	F(C[6]C[6]2H)	108.9800	0.000	1	108.9800	0.000	1	108.5804	0.687	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(F)(H)	C[6](C[6]C[6]FH)(C[6]C[6]H)(H)	F(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(F)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6]FH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|F<1>,2|H<1>}	F(C[6]C[6]2H)	107.5130	0.000	1	107.5130	0.000	1	108.5804	0.687	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]N[6]HH)(C[6]C[6]H)(F)(H)	C[6](C[6]C[6]FH)(C[6]C[6]H)(H)	F(C[6]C[6]2H)	C[6](C[6]N[6]HH)(C[6]C[6]H)(F)(H){1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]FH)(C[6]C[6]H)(H){1|N<3>,4|H<1>}	F(C[6]C[6]2H)	107.9360	0.000	1	107.9360	0.000	1	108.5804	0.687	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]O[6]CH)(C[6]C[6]H)(F)(H)	C[6](C[6]C[6]FH)(C[6]C[6]H)(H)	F(C[6]C[6]2H)	C[6](C[6]O[6]CH)(C[6]C[6]H)(F)(H){1|C<3>,1|H<1>}	C[6](C[6]C[6]FH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	F(C[6]C[6]2H)	109.2365	0.415	2	109.2365	0.172	2	108.5804	0.687	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]O)(F)(H)	C[6](C[6]C[6]FH)(C[6]C[6]H)(O)	F(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]C[6]O)(F)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]FH)(C[6]C[6]H)(O){1|H<1>,1|O<2>,2|C<4>}	F(C[6]C[6]2H)	110.0730	0.390	2	110.0730	0.152	2	110.0730	0.152	2	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[5]N[6]H)(C[6]N[6]O)(F)(H)	C[6](C[6]C[6]FH)(N[6]C[6]C)(O)	F(C[6]C[6]2H)	C[6](C[6]C[5]N[6]H)(C[6]N[6]O)(F)(H){2|C<4>,3|C<3>}	C[6](C[6]C[6]FH)(N[6]C[6]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	F(C[6]C[6]2H)	108.7590	0.000	1	108.7590	0.000	1	108.0920	2.515	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(F)(H)	C[6](C[6]C[6]FH)(N[6]C[6]H)(O)	F(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(F)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]FH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,3|H<1>}	F(C[6]C[6]2H)	105.2630	0.000	1	105.2630	0.000	1	108.0920	2.515	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]N[6]H)(C[6]N[6]O)(F)(H)	C[6](C[6]C[6]FH)(N[6]C[6]C)(O)	F(C[6]C[6]2H)	C[6](C[6]C[6]N[6]H)(C[6]N[6]O)(F)(H){1|O<2>,2|C<3>,3|C<4>}	C[6](C[6]C[6]FH)(N[6]C[6]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	F(C[6]C[6]2H)	109.0020	0.000	1	109.0020	0.000	1	108.0920	2.515	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]N[6]O)(F)(H)	C[6](C[6]C[6]FH)(N[6]C[6]C)(O)	F(C[6]C[6]2H)	C[6](C[6]N[6]CH)(C[6]N[6]O)(F)(H){1|C<3>,2|C<4>}	C[6](C[6]C[6]FH)(N[6]C[6]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	F(C[6]C[6]2H)	108.7470	0.000	1	108.7470	0.000	1	108.0920	2.515	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:3:1:	4:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]N[6]CO)(C[6]N[6]O)(F)(H)	C[6](C[6]C[6]FH)(N[6]C[6]C)(O)	F(C[6]C[6]2H)	C[6](C[6]N[6]CO)(C[6]N[6]O)(F)(H){1|C<3>,2|C<4>}	C[6](C[6]C[6]FH)(N[6]C[6]C)(O){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	F(C[6]C[6]2H)	108.6890	0.000	1	108.6890	0.000	1	108.0920	2.515	5	109.0783	1.583	18	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:4:1:	4:	C[5,6]-4:C[6]-3:F-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]O)(F)(H)	C[6](C[6]C[5,6]FH)(C[6]C[5,6]HH)(O)	F(C[6]C[5,6]C[6]H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]O)(F)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]FH)(C[6]C[5,6]HH)(O){1|N<3>,2|C<4>,2|H<1>}	F(C[6]C[5,6]C[6]H)	105.5260	0.000	1	105.5260	0.000	1	105.5260	0.000	1	107.9767	3.041	4	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:4:1:	4:	C[6]-4:C[6]-3:F-1:F-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]FF)(C[6]C[6]O)(F)2	C[6](C[6]C[6]FF)2(O)	F(C[6]C[6]2F)	C[6](C[6]C[6]FF)(C[6]C[6]O)(F)2{1|C<4>,4|F<1>}	C[6](C[6]C[6]FF)2(O){1|C<4>,4|F<1>}	F(C[6]C[6]2F)	108.7937	0.746	3	108.7937	0.557	3	108.7937	0.557	3	107.9767	3.041	4	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:4:3:	4:	C[6]-4:C[6]-3:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]OO)(C[6]C[6]C)(F)2	C[6](C[6]C[6]FF)(C[6]O[6]HH)(CHH)	F(C[6]C[6]2F)	C[6](C[6]C[6]OO)(C[6]C[6]C)(F)2{1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]C[6]FF)(C[6]O[6]HH)(CHH){1|C<4>,2|O<2>}	F(C[6]C[6]2F)	110.5950	2.896	2	110.7947	3.754	6	110.7947	3.754	6	110.7947	3.754	6	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:1:1:	4:4:3:	4:	C[6]-4:C[6]-3:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]OO)(C[6]C[6]C)(F)2	C[6](C[6]C[6]FF)(C[6]O[6]HH)(CHH)	F(C[6]C[6]2F)	C[6](C[6]C[6]OO)(C[6]C[6]C)(F)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]FF)(C[6]O[6]HH)(CHH){1|C<4>,2|O<2>}	F(C[6]C[6]2F)	110.8945	1.849	4	110.7947	3.754	6	110.7947	3.754	6	110.7947	3.754	6	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(O)	F(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F){1|S<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(O){1|N<3>,2|H<1>,3|C<3>}	F(C[6]C[6]2C)	103.3220	0.000	1	103.3220	0.000	1	105.7775	12.059	2	106.1030	6.347	3	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(O)	F(C[6]C[6]2C)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(O){1|O<2>,2|H<1>,3|C<3>}	F(C[6]C[6]2C)	108.2330	0.000	1	108.2330	0.000	1	105.7775	12.059	2	106.1030	6.347	3	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C[6a]-3:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]F)(O)	F(C[6]C[6a]C[6]2)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(F){2|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]F)(O){1|O<2>,2|H<1>,5|C<3>}	F(C[6]C[6a]C[6]2)	106.7540	0.000	1	106.7540	0.000	1	106.7540	0.000	1	106.1030	6.347	3	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(F)	C[6](C[6]C[6]CF)(C[6]C[6]H)(O)	F(C[6]C[6]2C)	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>}	C[6](C[6]C[6]CF)(C[6]C[6]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(C[6]C[6]2C)	106.3320	0.000	1	106.3320	0.000	1	106.7290	0.315	2	105.3605	1.001	12	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F)	C[6](C[6]C[6]CF)(C[6]C[6]H)(O)	F(C[6]C[6]2C)	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>}	C[6](C[6]C[6]CF)(C[6]C[6]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(C[6]C[6]2C)	107.1260	0.000	1	107.1260	0.000	1	106.7290	0.315	2	105.3605	1.001	12	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F)	C[6](C[6]C[6]CF)(N[6]C[6]H)(O)	F(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F){1|C<4>,3|H<1>}	C[6](C[6]C[6]CF)(N[6]C[6]H)(O){1|C<4>,4|H<1>}	F(C[6]C[6]2C)	104.8360	0.901	5	104.8360	0.811	5	104.8062	0.654	6	105.3605	1.001	12	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F)	C[6](C[6]C[6]CF)(N[6]C[6]H)(O)	F(C[6]C[6]2C)	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>}	C[6](C[6]C[6]CF)(N[6]C[6]H)(O){1|C<4>,2|C<3>,2|H<1>}	F(C[6]C[6]2C)	104.6570	0.000	1	104.6570	0.000	1	104.8062	0.654	6	105.3605	1.001	12	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:N[5]-3:F-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(N[5]C[5]2)(F)	C[6](C[6]C[6]N[5]F)(N[6]C[6]H)(O)	F(C[6]C[6]2N[5])	C[6](C[6]C[6]HH)(C[6]N[6]O)(N[5]C[5]2)(F){2|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6]N[5]F)(N[6]C[6]H)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	F(C[6]C[6]2N[5])	105.5078	0.764	4	105.5078	0.584	4	105.5078	0.584	4	105.3605	1.001	12	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:3:1:	4:3:3:	4:	C[6]-4:C[6]-3:C-3:F-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F)	C[6](C[6]C[6]CF)(C[6]C[6]H)(CCH)	F(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F){3|C<3>,3|H<1>}	C[6](C[6]C[6]CF)(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(C[6]C[6]2C)	108.1500	0.000	1	108.1500	0.000	1	108.1500	0.000	1	108.1500	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:4:1:	3:4:1:	4:	C[5]-4:C[6]-3:C[6]-4:F-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[5]C[5,6a]O[5]H)(C[6]C[6,6a]O)(C[6]C[6]HH)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]F)(O)	F(C[6]C[5]C[6]2)	C[6](C[5]C[5,6a]O[5]H)(C[6]C[6,6a]O)(C[6]C[6]HH)(F){2|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]F)(O){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	F(C[6]C[5]C[6]2)	103.9590	0.000	1	103.9590	0.000	1	103.9590	0.000	1	103.9590	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:4:1:	4:3:1:	4:	C[3x6]-4:C[6]-3:C-4:F-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CC[6a]HH)(F)	C[6](C[6]C[3x6]CF)(C[6]C[6]H)(O)	F(C[6]C[3x6]C[6]C)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CC[6a]HH)(F){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[3x6]CF)(C[6]C[6]H)(O){2|C<4>,2|H<1>}	F(C[6]C[3x6]C[6]C)	107.9530	0.000	1	107.9530	0.000	1	107.9530	0.000	1	107.9530	0.000	1	107.6846	5.799	81	107.5700	5.709	102
466	762	830	0:SP3_SP-NON_SP2	C[6]	C[6]	F	4:3:4:1:	4:4:1:	4:	C[6]-4:C[6]-3:P-4:F-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(PC[6a]2O)(F)	C[6](C[6]C[6]FP)(C[6]C[6]HH)(O)	F(C[6]C[6]2P)	C[6](C[6]C[6]HH)(C[6]C[6]O)(PC[6a]2O)(F){1|C<4>,4|H<1>}	C[6](C[6]C[6]FP)(C[6]C[6]HH)(O){1|C<4>,4|H<1>}	F(C[6]C[6]2P)	108.1325	1.610	2	108.1325	2.592	2	108.1325	2.592	2	108.1325	2.592	2	107.6846	5.799	81	107.5700	5.709	102
466	762	846	6:SP3_SP2_SP2	C[6]	C[6,6]	C[4,6]	3:3:1:1:	4:3:3:	4:3:4:	C[4,6]-3:C[6,6]-3:H-1:H-1:	C[6]-4:C[6]-3:C[6,6]-3:	C[4,5,6]-4:C[4,6]-3:C[6]-4:	C[6](C[4,6]C[4,5,6]C[4,6])(C[6,6]C[6,6]C[6])(H)2	C[6,6](C[6]C[4,6]HH)(C[6]C[6,6a]O)(C[6,6]C[6]2)	C[4,6](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4,6]C[4,5,6]C[6])(C[6]C[6,6]HH)	C[6](C[4,6]C[4,5,6]C[4,6])(C[6,6]C[6,6]C[6])(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6,6](C[6]C[4,6]HH)(C[6]C[6,6a]O)(C[6,6]C[6]2){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[4,6](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4,6]C[4,5,6]C[6])(C[6]C[6,6]HH){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	108.9965	0.060	2	108.9965	0.004	2	108.9965	0.004	2	108.9965	0.004	2	108.9965	0.004	2	109.4097	0.143	6
466	762	846	6:SP3_SP2_SP2	C[6]	C[6]	C[4,6]	3:3:1:1:	4:3:3:	4:3:4:	C[4,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[4,4]-4:C[4,6]-3:C[6]-4:	C[6](C[4,6]C[4,4]C[4,6])(C[6]C[6]C)(H)2	C[6](C[6]C[4,6]HH)(C[6]C[6]C)(COO)	C[4,6](C[4,4]C[4,4]C[4,6]C)(C[4,6]C[4,4]C[6])(C[6]C[6]HH)	C[6](C[4,6]C[4,4]C[4,6])(C[6]C[6]C)(H)2{2|C<3>,3|C<4>}	C[6](C[6]C[4,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	C[4,6](C[4,4]C[4,4]C[4,6]C)(C[4,6]C[4,4]C[6])(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	109.6163	0.259	4	109.6163	0.067	4	109.6163	0.067	4	109.6163	0.067	4	109.6163	0.067	4	109.4097	0.143	6
466	762	849	0:SP3_SP2_SP3	C[6,6]	C[6,6]	P[6]	4:3:3:4:	4:4:3:	4:2:2:1:	C[3x6]-4:C[6,6]-3:C[6a]-3:P[6]-4:	C[6,6]-4:C[3x6]-4:C-3:	C[6,6]-4:O[6]-2:O[6]-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(C[6a]C[6a]2)(P[6]O[6]2O)	C[6,6](C[6,6]C[3x6]C[6a]P[6])(C[3x6]C[6,6,6a]2H)(CHH)	P[6](C[6,6]C[3x6]C[6,6]C[6a])(O[6]C[6])2(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(C[6a]C[6a]2)(P[6]O[6]2O){2|C<4>,3|H<1>,6|C<3>}	C[6,6](C[6,6]C[3x6]C[6a]P[6])(C[3x6]C[6,6,6a]2H)(CHH){1|H<1>,1|O<1>,2|O<2>,6|C<3>}	P[6](C[6,6]C[3x6]C[6,6]C[6a])(O[6]C[6])2(O){2|C<4>,5|C<3>,5|H<1>}	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	109.6152	2.743	5
466	762	849	0:SP3_SP2_SP3	C[6,6]	C[6]	P[6]	3:3:4:3:	4:3:1:	4:2:3:1:	C[6,6a]-3:C[6]-3:P[6]-4:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:O[6]-2:N-3:O-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6])(P[6]O[6]NO)(C[6]C[6]H)	C[6](C[6,6]C[6,6a]C[6]P[6])(C[6]C[6]H)(H)	P[6](C[6,6]C[6,6a]C[6]2)(O[6]C[5,6,6])(NC[6]H)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6])(P[6]O[6]NO)(C[6]C[6]H){3|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6a]C[6]P[6])(C[6]C[6]H)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	P[6](C[6,6]C[6,6a]C[6]2)(O[6]C[5,6,6])(NC[6]H)(O){1|H<1>,2|C<4>,5|C<3>}	107.4290	0.000	1	107.4290	0.000	1	107.4290	0.000	1	107.4290	0.000	1	107.9295	0.501	2	109.6152	2.743	5
466	762	849	0:SP3_SP2_SP3	C[6,6]	C[6]	P[6]	3:3:4:3:	4:3:3:	4:2:3:1:	C[6,6a]-3:C[6]-3:P[6]-4:C[6]-3:	C[6,6]-4:C[5,6]-3:C[6]-3:	C[6,6]-4:O[6]-2:N-3:O-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6])(P[6]O[6]NO)(C[6]C[6]H)	C[6](C[6,6]C[6,6a]C[6]P[6])(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]H)	P[6](C[6,6]C[6,6a]C[6]2)(O[6]C[5,6,6])(NC[6]H)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6])(P[6]O[6]NO)(C[6]C[6]H){3|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6a]C[6]P[6])(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>,6|C<4>}	P[6](C[6,6]C[6,6a]C[6]2)(O[6]C[5,6,6])(NC[6]H)(O){1|H<1>,2|C<4>,5|C<3>}	108.4300	0.000	1	108.4300	0.000	1	108.4300	0.000	1	108.4300	0.000	1	107.9295	0.501	2	109.6152	2.743	5
466	762	849	0:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:4:3:	4:2:3:	4:2:2:1:	C[6]-4:C[6a]-3:P[6]-4:C[6]-3:	C[6]-4:S[6]-2:C-3:	C[6]-4:O[6]-2:O[6]-2:O-1:	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(P[6]O[6]2O)(C[6]S[6]C)	C[6](C[6]C[6a]C[6]P[6])(S[6]C[6,6a])(CHH)	P[6](C[6]C[6a]C[6]2)(O[6]C[6])2(O)	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(P[6]O[6]2O)(C[6]S[6]C){2|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]P[6])(S[6]C[6,6a])(CHH){1|H<1>,1|O<1>,3|O<2>,4|C<3>}	P[6](C[6]C[6a]C[6]2)(O[6]C[6])2(O){1|C<4>,1|O<2>,1|S<2>,4|C<3>,5|H<1>}	110.6400	0.000	1	110.6400	0.000	1	110.6400	0.000	1	110.6400	0.000	1	110.3635	0.153	2	109.6152	2.743	5
466	762	849	0:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:4:3:4:	4:2:3:	4:2:2:1:	C[6]-4:P[6]-4:C[6]-3:C-4:	C[6]-4:O[6]-2:C-3:	C[6]-4:O[6]-2:O[6]-2:O-1:	C[6](C[6]C[6,6a]HO)(P[6]O[6]2O)(C[6]O[6]C)(CH3)	C[6](C[6]C[6]P[6]C)(O[6]C[6,6a])(CHH)	P[6](C[6]C[6]2C)(O[6]C[6])2(O)	C[6](C[6]C[6,6a]HO)(P[6]O[6]2O)(C[6]O[6]C)(CH3){2|C<3>,2|C<4>}	C[6](C[6]C[6]P[6]C)(O[6]C[6,6a])(CHH){1|H<1>,2|C<3>,2|O<1>,2|O<2>}	P[6](C[6]C[6]2C)(O[6]C[6])2(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	110.3635	0.153	2	109.6152	2.743	5
466	762	849	6:SP3_SP2_SP3	C[3x6]	C[3x6]	P[6,6]	3:3:4:1:	4:3:3:	4:3:4:4:	Ge[4,6,6]-3:C[3x6]-3:P[6,6]-4:H-1:	C[3x6]-4:N[3x6]-3:C[6]-3:	C[3x6]-4:N[6,6]-3:C-4:C-4:	C[3x6](Ge[4,6,6]C[4,6,6]N[4])(C[3x6]N[3x6]C[6])(P[6,6]N[6,6]CC)(H)	C[3x6](C[3x6]Ge[4,6,6]P[6,6]H)(N[3x6]Ge[3x6]C[6])(C[6]C[6]H)	P[6,6](C[3x6]Ge[4,6,6]C[3x6]H)(N[6,6]Ge[3x6]Si)(CCCH)2	C[3x6](Ge[4,6,6]C[4,6,6]N[4])(C[3x6]N[3x6]C[6])(P[6,6]N[6,6]CC)(H){1|Ge<3>,2|Si<4>,1|H<1>,1|P<4>,3|C<3>}	C[3x6](C[3x6]Ge[4,6,6]P[6,6]H)(N[3x6]Ge[3x6]C[6])(C[6]C[6]H){1|H<1>,2|C<3>,2|N<3>,3|C<4>}	P[6,6](C[3x6]Ge[4,6,6]C[3x6]H)(N[6,6]Ge[3x6]Si)(CCCH)2{1|C<3>,1|C<4>,2|N<3>}	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6,6]	C[6,6]	P[6]	4:3:4:1:	4:3:3:	4:3:3:4:	P[6]-4:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6a]-3:C[6a]-3:C[6]-4:	C[6,6](P[6]C[6a]2C[6])(C[6,6]C[6]2)(C[6]B[6]HH)(H)	C[6,6](C[6,6]C[6]P[6]H)(C[6]C[6]C)(C[6]O[6]C)	P[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)2(C[6]C[6]HH)	C[6,6](P[6]C[6a]2C[6])(C[6,6]C[6]2)(C[6]B[6]HH)(H){1|O<2>,2|C<4>,2|H<1>,7|C<3>}	C[6,6](C[6,6]C[6]P[6]H)(C[6]C[6]C)(C[6]O[6]C){1|B<4>,2|C<3>,2|C<4>,2|H<1>}	P[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)2(C[6]C[6]HH){1|B<4>,1|C<4>,6|C<3>,6|H<1>}	107.8400	0.000	1	107.8400	0.000	1	107.8400	0.000	1	107.8400	0.000	1	107.8400	0.000	1	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6,6]	4:3:1:1:	4:3:4:	3:4:4:1:	P[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6,6]-3:C[6]-4:C[6]-4:O-1:	C[6](P[6,6]P[6,6]C[6]O)(C[6]C[6]C)(H)2	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3)	P[6,6](P[6,6]C[6]2)(C[6]C[6]HH)2(O)	C[6](P[6,6]P[6,6]C[6]O)(C[6]C[6]C)(H)2{1|C<3>,2|H<1>,3|C<4>}	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|O<1>,1|P<3>,2|H<1>}	P[6,6](P[6,6]C[6]2)(C[6]C[6]HH)2(O){2|C<3>,2|C<4>,4|H<1>}	110.5540	1.878	2	110.5540	3.527	2	110.5540	3.527	2	110.5540	3.527	2	110.3226	2.641	16	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6,6]	4:3:1:1:	4:3:4:	4:4:4:1:	P[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6,6]-4:C[6]-4:C[6]-4:O-1:	C[6](P[6,6]P[6,6]C[6]O)(C[6]C[6]C)(H)2	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3)	P[6,6](P[6,6]C[6]2O)(C[6]C[6]HH)2(O)	C[6](P[6,6]P[6,6]C[6]O)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|O<1>,1|P<4>,2|H<1>}	P[6,6](P[6,6]C[6]2O)(C[6]C[6]HH)2(O){2|C<3>,2|C<4>,4|H<1>}	107.8905	0.330	2	107.8905	0.109	2	107.8905	0.109	2	109.2897	1.855	6	110.3226	2.641	16	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6,6]	4:3:1:1:	4:3:4:	4:4:4:1:	P[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6,6]-4:C[6]-4:C[6]-4:S-1:	C[6](P[6,6]P[6,6]C[6]S)(C[6]C[6]C)(H)2	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3)	P[6,6](P[6,6]C[6]2S)(C[6]C[6]HH)2(S)	C[6](P[6,6]P[6,6]C[6]S)(C[6]C[6]C)(H)2{1|C<3>,1|S<1>,2|H<1>,3|C<4>}	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|P<4>,1|S<1>,2|H<1>}	P[6,6](P[6,6]C[6]2S)(C[6]C[6]HH)2(S){2|C<3>,2|C<4>,4|H<1>}	109.9892	1.048	4	109.9892	1.098	4	109.9892	1.098	4	109.2897	1.855	6	110.3226	2.641	16	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6,6]	4:3:1:1:	4:3:4:	4:4:4:2:	P[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6,6]-4:C[6]-4:C[6]-4:N-2:	C[6](P[6,6]P[6,6]C[6]N)(C[6]C[6]C)(H)2	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3)	P[6,6](P[6,6]C[6]2N)(C[6]C[6]HH)2(NC)	C[6](P[6,6]P[6,6]C[6]N)(C[6]C[6]C)(H)2{1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|N<2>,1|P<4>,2|H<1>}	P[6,6](P[6,6]C[6]2N)(C[6]C[6]HH)2(NC){2|C<3>,2|C<4>,4|H<1>}	110.1755	1.372	2	110.1755	1.884	2	111.0394	2.313	8	111.0394	2.313	8	110.3226	2.641	16	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6,6]	4:3:1:1:	4:3:4:	4:4:4:2:	P[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6,6]-4:C[6]-4:C[6]-4:N-2:	C[6](P[6,6]P[6,6]C[6]N)(C[6]C[6]C)(H)2	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3)	P[6,6](P[6,6]C[6]2N)(C[6]C[6]HH)2(NC[6a])	C[6](P[6,6]P[6,6]C[6]N)(C[6]C[6]C)(H)2{1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[6](C[6]P[6,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|N<2>,1|P<4>,2|H<1>}	P[6,6](P[6,6]C[6]2N)(C[6]C[6]HH)2(NC[6a]){2|C<3>,2|C<4>,4|H<1>}	111.3273	1.569	6	111.3273	2.463	6	111.0394	2.313	8	111.0394	2.313	8	110.3226	2.641	16	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:1:1:	3:4:4:	4:3:3:4:	P[6]-4:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6]-4:C[6a]-3:C[6a]-3:C[6]-4:	C[6](P[6]C[6,6]C[6a]2)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6]C)(C[6]P[6]HH)(CH3)	P[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)2(C[6]C[6]HH)	C[6](P[6]C[6,6]C[6a]2)(C[6]C[6]C)(H)2{1|H<1>,2|C<4>,5|C<3>}	C[6](C[6]C[6,6]C)(C[6]P[6]HH)(CH3){1|C<4>,3|C<3>}	P[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)2(C[6]C[6]HH){1|B<4>,1|C<4>,6|C<3>,6|H<1>}	103.7860	0.000	1	103.7860	0.000	1	103.7860	0.000	1	103.7860	0.000	1	112.0230	31.029	6	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:1:1:	4:3:4:	3:4:4:1:	P[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C[6]-4:C[6]-4:O-1:	C[6](P[6]C[6a]C[6]O)(C[6]C[6]C)(H)2	C[6](C[6]P[6]HH)(C[6]C[6]Cl)(CH3)	P[6](C[6a]C[6a]2)(C[6]C[6]HH)2(O)	C[6](P[6]C[6a]C[6]O)(C[6]C[6]C)(H)2{1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]P[6]HH)(C[6]C[6]Cl)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|P<4>}	P[6](C[6a]C[6a]2)(C[6]C[6]HH)2(O){1|C<4>,1|P<4>,3|C<3>,3|H<1>}	110.1410	0.000	1	110.1410	0.000	1	110.1410	0.000	1	110.1410	0.000	1	112.0230	31.029	6	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:1:1:	4:3:4:	4:3:3:4:	P[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	B[6]-4:C[6a]-3:C[6a]-3:C[6]-4:	C[6](P[6]C[6a]2B[6])(C[6]C[6]C)(H)2	C[6](C[6]P[6]HH)(C[6]C[6]H)(CH3)	P[6](B[6]C[6a]2C[6])(C[6a]C[6a]2)2(C[6]C[6]HH)	C[6](P[6]C[6a]2B[6])(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,6|C<3>}	C[6](C[6]P[6]HH)(C[6]C[6]H)(CH3){1|B<4>,2|C<3>,2|H<1>}	P[6](B[6]C[6a]2C[6])(C[6a]C[6a]2)2(C[6]C[6]HH){1|C<4>,6|H<1>,9|C<3>}	108.5640	0.000	1	113.8685	56.275	2	113.8685	56.275	2	113.8685	56.275	2	112.0230	31.029	6	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:1:1:	4:3:4:	4:3:3:4:	P[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	B[6]-4:C[6a]-3:C[6a]-3:C[6]-4:	C[6](P[6]C[6a]2B[6])(C[6]C[6]C)(H)2	C[6](C[6]P[6]HH)(C[6]C[6]H)(CH3)	P[6](B[6]C[6a]2C[6])(C[6a]C[6a]2)2(C[6]C[6]HH)	C[6](P[6]C[6a]2B[6])(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,6|C<3>}	C[6](C[6]P[6]HH)(C[6]C[6]H)(CH3){1|B<4>,2|C<3>,2|H<1>}	P[6](B[6]C[6a]2C[6])(C[6a]C[6a]2)2(C[6]C[6]HH){2|H<1>,5|C<4>,9|C<3>}	119.1730	0.000	1	113.8685	56.275	2	113.8685	56.275	2	113.8685	56.275	2	112.0230	31.029	6	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:1:1:	4:3:4:	4:4:4:4:	P[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	B[5,6]-4:C[6]-4:C-4:C-4:	C[6](P[6]B[5,6]CC)(C[6]C[6]C)(H)2	C[6](C[6]P[6]HH)(C[6]C[6]C)(CH3)	P[6](B[5,6]C[5,6a]2C[6])(C[6]C[6]HH)(CC3)2	C[6](P[6]B[5,6]CC)(C[6]C[6]C)(H)2{2|C<3>,2|C<4>}	C[6](C[6]P[6]HH)(C[6]C[6]C)(CH3){1|B<4>,2|C<4>,2|H<1>}	P[6](B[5,6]C[5,6a]2C[6])(C[6]C[6]HH)(CC3)2{1|C<4>,2|H<1>,5|C<3>}	115.2920	0.000	1	115.2920	0.000	1	115.2920	0.000	1	115.2370	0.006	2	112.0230	31.029	6	110.7405	9.540	24
466	762	849	6:SP3_SP2_SP3	C[6]	C[6]	P[6]	4:3:1:1:	4:3:4:	4:4:4:4:	P[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	B[6]-4:C[6]-4:C-4:C-4:	C[6](P[6]B[6]CC)(C[6]C[6]C)(H)2	C[6](C[6]P[6]HH)(C[6]C[6]H)(CH3)	P[6](B[6]C[6a]2C[6])(C[6]C[6]HH)(CC3)2	C[6](P[6]B[6]CC)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]P[6]HH)(C[6]C[6]H)(CH3){1|B<4>,2|C<4>,2|H<1>}	P[6](B[6]C[6a]2C[6])(C[6]C[6]HH)(CC3)2{1|C<4>,2|H<1>,5|C<3>}	115.1820	0.000	1	115.1820	0.000	1	115.1820	0.000	1	115.2370	0.006	2	112.0230	31.029	6	110.7405	9.540	24
466	762	852	6:SP3_SP2_SP3	C[6]	C[6]	P[3,6]	3:3:1:1:	4:3:4:	3:3:4:	P[3,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[3,6]-3:P[3]-3:C[6]-4:	C[6](P[3,6]P[3,6]P[3])(C[6]C[6]C)(H)2	C[6](C[6]P[3,6]HH)(C[6]C[6]C)(CH3)	P[3,6](P[3,6]C[6]P[3])(P[3]P[3,6]P)(C[6]C[6]HH)	C[6](P[3,6]P[3,6]P[3])(C[6]C[6]C)(H)2{1|P<2>,2|C<4>}	C[6](C[6]P[3,6]HH)(C[6]C[6]C)(CH3){2|H<1>,2|P<3>}	P[3,6](P[3,6]C[6]P[3])(P[3]P[3,6]P)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	116.1015	0.194	2	116.1015	0.038	2	116.1015	0.038	2	116.1015	0.038	2	116.1015	0.038	2	116.1015	0.038	2
466	762	854	0:SP3_SP2_SP3	C[6,6]	C[6]	N[3x6]	4:4:3:1:	4:3:3:	4:4:4:1:	C[6,6]-4:N[3x6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2H)(C[6]C[6]2)(H)	C[6](C[6,6]C[6,6]N[3x6]H)(C[6]C[6]H)(C[6]N[6]H)	N[3x6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)2(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2H)(C[6]C[6]2)(H){1|C<3>,1|N<3>,2|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]N[3x6]H)(C[6]C[6]H)(C[6]N[6]H){1|C<3>,3|C<4>,5|H<1>}	N[3x6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)2(H){1|C<4>,2|C<3>,6|H<1>}	110.3910	0.117	2	110.3910	0.014	2	110.3910	0.014	2	110.3910	0.014	2	110.3910	0.014	2	110.9393	3.569	4
466	762	854	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:3:1:	4:3:3:	3:4:4:4:	C[6,6a]-3:N[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	C[6,6a]-3:C[6]-4:C-4:C-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]CC)(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]N[6]H)(C[6]C[6]O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(CH3)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]CC)(C[6]C[6]2)(H){1|H<1>,2|C<4>,2|O<1>,4|C<3>}	C[6](C[6]C[6,6a]N[6]H)(C[6]C[6]O)2{3|C<3>,3|C<4>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(CH3)2{1|H<1>,6|C<3>}	113.6660	0.000	1	113.6660	0.000	1	113.6660	0.000	1	113.6660	0.000	1	111.4875	9.492	2	110.9393	3.569	4
466	762	854	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:4:3:1:	4:3:3:	4:4:4:1:	C[5,6]-4:N[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6]CH)(C[6]C[6]2)(H)	C[6](C[6]C[5,6]N[6]H)(C[6]C[6,6a]O)(C[6]O[6]O)	N[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6a]HH)(H)	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6]CH)(C[6]C[6]2)(H){1|C<3>,2|C<4>,2|O<1>,2|O<2>,3|H<1>}	C[6](C[6]C[5,6]N[6]H)(C[6]C[6,6a]O)(C[6]O[6]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	109.3090	0.000	1	109.3090	0.000	1	109.3090	0.000	1	109.3090	0.000	1	111.4875	9.492	2	110.9393	3.569	4
466	762	854	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:3:1:	4:3:4:	4:4:4:1:	C[6,6]-4:N[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[3x6](C[6,6]C[6,6]C[5a]C)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CCHH)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(H)	C[3x6](C[6,6]C[6,6]C[5a]C)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CCHH){2|C<3>,2|H<1>,3|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	105.7545	0.052	2	105.7545	0.003	2	105.7545	0.003	2	105.7545	0.003	2	105.0835	0.780	4	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:3:4:	4:3:1:	4:4:4:1:	C[6,6]-4:N[6,6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[3x6](C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(CF3)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H)	C[3x6](C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(CF3){2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){1|C<2>,3|C<4>,3|H<1>}	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	104.9300	0.000	1	104.4125	0.536	2	104.4125	0.536	2	104.4125	0.536	2	105.0835	0.780	4	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:3:4:	4:3:1:	4:4:4:1:	C[6,6]-4:N[6,6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[3x6](C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(CF3)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H)	C[3x6](C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(CF3){2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){1|C<3>,3|C<4>,3|H<1>}	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	103.8950	0.000	1	104.4125	0.536	2	104.4125	0.536	2	104.4125	0.536	2	105.0835	0.780	4	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	4:3:1:1:	4:4:1:	4:4:4:1:	N[3x6]-4:C[6,6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6](N[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(H)2	C[6,6](C[3x6]C[6,6]2F)(C[6,6]N[3x6]HH)(O)	N[3x6](C[6,6]C[6,6]HH)3(H)	C[6,6](N[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(H)2{1|F<1>,2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2F)(C[6,6]N[3x6]HH)(O){2|C<4>,5|H<1>}	N[3x6](C[6,6]C[6,6]HH)3(H){1|C<4>,1|O<1>,4|H<1>}	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.6200	0.214	2	108.4019	0.618	7	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	4:3:1:1:	4:4:1:	4:4:4:1:	N[3x6]-4:C[6,6]-3:H-1:H-1:	C[6,6]-4:N[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6](N[3x6]C[6,6]2H)(C[6,6]N[3x6]H)(H)2	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2H)(H)	N[3x6](C[6,6]C[6,6]HH)3(H)	C[6,6](N[3x6]C[6,6]2H)(C[6,6]N[3x6]H)(H)2{2|C<4>,5|H<1>}	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2H)(H){2|C<4>,5|H<1>}	N[3x6](C[6,6]C[6,6]HH)3(H){1|N<4>,5|H<1>}	108.9470	0.000	1	108.9470	0.000	1	108.9470	0.000	1	108.6200	0.214	2	108.4019	0.618	7	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	4:3:1:1:	4:4:1:	4:4:4:4:	N[3x6]-4:C[6,6]-3:H-1:H-1:	C[6,6]-4:N[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6](N[3x6]C[6,6]2C)(C[6,6]N[3x6]H)(H)2	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2C)(H)	N[3x6](C[6,6]C[6,6]HH)3(CH3)	C[6,6](N[3x6]C[6,6]2C)(C[6,6]N[3x6]H)(H)2{1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2C)(H){3|C<4>,3|H<1>}	N[3x6](C[6,6]C[6,6]HH)3(CH3){1|N<4>,4|H<1>}	109.1195	0.470	2	109.1195	0.221	2	109.1195	0.221	2	109.1195	0.221	2	108.4019	0.618	7	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	4:3:1:1:	4:4:2:	4:4:4:1:	N[3x6]-4:C[6,6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:N-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6](N[3x6]C[6,6]2H)(C[6,6]C[3x6]N)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(NN)	N[3x6](C[6,6]C[6,6]HH)3(H)	C[6,6](N[3x6]C[6,6]2H)(C[6,6]C[3x6]N)(H)2{2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(NN){2|C<4>,5|H<1>}	N[3x6](C[6,6]C[6,6]HH)3(H){1|C<4>,1|N<2>,4|H<1>}	108.1805	0.098	2	108.1805	0.010	2	108.1805	0.010	2	108.1805	0.010	2	108.4019	0.618	7	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	4:3:4:1:	4:4:1:	4:3:3:1:	N[3x6]-4:C[6,6]-3:C-4:H-1:	C[3x6]-4:C[6,6]-4:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:H-1:	C[6,6](N[3x6]C[6,6]2H)(C[6,6]C[3x6]H)(CC[6]HO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]CH)(H)	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)2(H)	C[6,6](N[3x6]C[6,6]2H)(C[6,6]C[3x6]H)(CC[6]HO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]CH)(H){1|C<2>,2|C<3>,3|H<1>}	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)2(H){1|C<2>,1|C<4>,3|H<1>}	106.9730	0.000	1	106.9730	0.000	1	106.9730	0.000	1	106.9730	0.000	1	108.4019	0.618	7	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:4:1:	3:4:3:	4:4:4:1:	C[6,6]-3:C[6]-4:N[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5a,6]HH)(N[6]C[6]CH)(H)	C[6,6](C[6,6a]C[5a,6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5a,6]HH)(N[6]C[6]CH)(H){1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[5a,6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H){2|C<4>,4|C<3>,5|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(H){3|H<1>,4|C<3>}	111.0790	0.000	1	111.0790	0.000	1	111.0790	0.000	1	111.0790	0.000	1	109.2935	6.376	2	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:4:1:	4:3:4:	4:4:1:1:	C[6,6]-4:C[6,6]-3:N[6]-4:H-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(N[6]C[6]HH)(H)	C[6,6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]H)(C[6]C[6]HH)	N[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(N[6]C[6]HH)(H){1|N<4>,2|C<4>,9|H<1>}	C[6,6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]H)(C[6]C[6]HH){4|C<4>,6|H<1>}	N[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	109.2935	6.376	2	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:4:1:1:	3:4:4:	4:4:4:1:	C[6,6]-3:N[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]CH)(H)2	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[5,6,6]HH)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]CH)(H)2{3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[5,6,6]HH)(C[6]N[6]HH){1|C<3>,4|H<1>,5|C<4>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	112.0070	0.000	1	112.0070	0.000	1	112.0070	0.000	1	112.0070	0.000	1	112.0070	0.000	1	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	4:3:1:1:	4:3:1:	4:4:4:1:	N[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	B[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](N[6,6]B[6,6]C[6]H)(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(H)	N[6,6](B[6,6]C[6]2O)(C[6]C[6]HH)2(H)	C[6](N[6,6]B[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(H){1|B<4>,1|C<4>,3|H<1>}	N[6,6](B[6,6]C[6]2O)(C[6]C[6]HH)2(H){2|C<3>,6|H<1>}	111.6055	0.713	4	111.6055	0.509	4	111.6055	0.509	4	111.6055	0.509	4	111.6058	0.382	5	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	4:3:1:1:	4:3:3:	4:4:4:1:	N[6,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[5,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6](N[6,6]C[5,6]C[6,6]H)(C[6]C[6]C)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(COO)	N[6,6](C[5,6]C[5]2C[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H)	C[6](N[6,6]C[5,6]C[6,6]H)(C[6]C[6]C)(H)2{2|H<1>,5|C<4>}	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(COO){2|C<4>,3|H<1>}	N[6,6](C[5,6]C[5]2C[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){2|C<3>,4|C<4>,9|H<1>}	111.6070	0.000	1	111.6070	0.000	1	111.6070	0.000	1	111.6070	0.000	1	111.6058	0.382	5	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:1:1:	3:4:3:	4:4:4:1:	C[6]-3:N[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[6a]C[6])(N[6]C[6]CH)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(C[6]C[6]C)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HH)(H)	C[6](C[6]C[6a]C[6])(N[6]C[6]CH)(H)2{1|H<1>,2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(C[6]C[6]C){2|C<3>,3|C<4>,4|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HH)(H){1|C<4>,1|H<1>,2|C<3>}	112.8290	0.000	1	112.8290	0.000	1	112.8290	0.000	1	112.8290	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:4:4:	3:4:3:	4:4:1:1:	C[6]-3:N[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6a]C)(N[6]C[6]HH)(CH3)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CC)(CHH)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2	C[6](C[6]C[6,6a]C)(N[6]C[6]HH)(CH3)2{2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CC)(CHH){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2{3|C<3>}	106.1530	0.000	1	106.1530	0.000	1	106.1530	0.000	1	106.1530	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	3:4:1:	4:4:1:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]C[6]H)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(H)2	C[6](N[6]C[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6]C[6]HH)2(H)2{1|C<3>,3|H<1>}	111.9057	0.886	3	111.9057	0.784	3	111.9057	0.784	3	112.7285	3.231	4	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	3:4:1:	4:4:1:1:	N[6]-4:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]N[6]O)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C[6](N[6]C[6]HH)(C[6]N[6]O)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O){1|C<4>,3|C<3>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	115.1970	0.000	1	115.1970	0.000	1	115.1970	0.000	1	112.7285	3.231	4	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	3:4:1:	4:4:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6](N[6]C[6]HS)(C[6]C[6]H)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)(H)	C[6](N[6]C[6]HS)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|Br<1>,1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO)(H){1|Br<1>,1|C<3>,2|H<1>}	112.7670	0.000	1	112.7670	0.000	1	112.7670	0.000	1	112.7670	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:2:1:	4:4:4:4:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O[6]-2:N-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6](N[6]C[6]CC)(C[6]O[6]N)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(N)	N[6](C[6]C[6]HH)2(CCHH)(CH3)	C[6](N[6]C[6]CC)(C[6]O[6]N)(H)2{1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(N){2|H<1>,3|C<4>}	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|N<1>,1|O<2>,2|H<1>}	116.0630	0.000	1	116.0630	0.000	1	116.0630	0.000	1	116.0630	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:1:	4:4:1:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]N[6]O)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C[6](N[6]C[6]HH)(C[6]N[6]O)(H)2{4|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<4>,4|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|H<1>}	114.6910	0.000	1	114.6910	0.000	1	114.6910	0.000	1	114.6910	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:1:	4:4:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]N[6]O)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)2(CCHH)(H)	C[6](N[6]C[6]CH)(C[6]N[6]O)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){2|C<4>,3|H<1>}	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,1|O<1>,2|H<1>}	112.6640	0.000	1	112.6640	0.000	1	112.6640	0.000	1	112.6640	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:1:	4:4:4:4:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6](N[6]C[6]CC)(C[6]N[6]O)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)2(CH3)2	C[6](N[6]C[6]CC)(C[6]N[6]O)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){2|H<1>,3|C<4>}	N[6](C[6]C[6]HH)2(CH3)2{1|N<3>,1|O<1>,2|H<1>}	116.1070	0.000	1	116.1070	0.000	1	116.1070	0.000	1	116.1070	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:3:	4:4:1:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(H)2	C[6](N[6]C[6]HH)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(H)2{3|C<3>}	112.1830	0.380	2	112.1830	0.145	2	112.1830	0.145	2	112.1830	0.145	2	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:3:	4:4:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5]H)	N[6](C[6]C[6]HH)2(CH3)(H)	C[6](N[6]C[6]CH)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5]H){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CH3)(H){3|C<3>}	111.8715	0.729	2	111.8715	0.531	2	111.3470	0.922	6	111.3470	0.922	6	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:3:	4:4:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	C[6](N[6]C[6]CH)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){3|C<3>}	111.1540	1.790	2	111.1540	3.206	2	111.3470	0.922	6	111.3470	0.922	6	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:3:	4:4:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CH3)(H)	C[6](N[6]C[6]CH)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CH3)(H){3|C<3>}	111.0155	0.163	2	111.0155	0.027	2	111.3470	0.922	6	111.3470	0.922	6	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:3:3:	4:4:4:4:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:C-4:	C[6](N[6]C[6]CC)(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CH3)2	C[6](N[6]C[6]CC)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,3|C<4>}	N[6](C[6]C[6]HH)2(CH3)2{3|C<3>}	111.6737	0.804	4	111.6737	0.646	4	111.6737	0.646	4	111.6737	0.646	4	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:4:1:	4:3:1:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[6]-4:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]N[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]HH)(H)	N[6](C[6]C[6]HH)(C[6]C[6]H)(H)2	C[6](N[6]C[6]HH)(C[6]N[6]H)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]HH)(H){1|C<3>,4|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(H)2{1|N<4>,3|H<1>}	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:4:1:	4:3:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[6]-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]N[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]CH)(H)	N[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(H)	C[6](N[6]C[6]CH)(C[6]N[6]H)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]CH)(H){1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(H){1|N<4>,3|H<1>}	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:4:1:	4:4:1:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[6]-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]N[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]HH)(H)	N[6](C[6]C[6]HH)2(H)2	C[6](N[6]C[6]HH)(C[6]N[6]H)(H)2{1|C<4>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]HH)(H){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(H)2{1|N<4>,3|H<1>}	108.7150	0.000	1	108.7150	0.000	1	108.7150	0.000	1	108.7150	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:4:3:	4:4:4:4:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:C-4:	C[6](N[6]C[6]CC)(C[6]C[6]C)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH)	N[6](C[6]C[6]HH)2(CCHH)(CH3)	C[6](N[6]C[6]CC)(C[6]C[6]C)(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH){2|H<1>,3|C<4>}	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	115.2410	0.000	1	115.2410	0.000	1	115.2410	0.000	1	115.2410	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:1:1:	4:4:4:	4:4:1:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:N-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]C[6]N)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(NH3)	N[6](C[6]C[6]HH)2(H)2	C[6](N[6]C[6]HH)(C[6]C[6]N)(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(NH3){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<4>,2|H<1>}	109.6330	0.000	1	109.6330	0.000	1	109.6330	0.000	1	109.6330	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:4:1:	4:3:1:	4:4:1:1:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6]C[6]HH)(C[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)2(H)2	C[6](N[6]C[6]HH)(C[6]C[6]H)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<4>,4|H<1>}	N[6](C[6]C[6]CH)2(H)2{1|C<3>,3|H<1>}	109.2320	0.074	2	109.2320	0.005	2	109.2320	0.005	2	109.2320	0.005	2	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:4:1:	4:3:4:	3:4:4:1:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6](N[6]C[6a]C[6]H)(C[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]C)(CCHH)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C[6](N[6]C[6a]C[6]H)(C[6]C[6]C)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]C)(CCHH){1|C<3>,2|C<4>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){2|C<4>,3|C<3>,3|H<1>}	113.3280	0.226	2	113.3280	0.051	2	113.3280	0.051	2	113.3280	0.051	2	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:4:1:	4:3:4:	4:3:4:4:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-3:C-4:C-4:	C[6](N[6]C[6]CC)(C[6]C[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(CCHH)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(CH3)	C[6](N[6]C[6]CC)(C[6]C[6]C)(CH3)(H){1|C<3>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(CCHH){1|C<3>,3|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(CH3){1|C<3>,2|C<4>}	105.6290	0.000	1	105.6290	0.000	1	105.6290	0.000	1	105.6290	0.000	1	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:4:1:	4:3:4:	4:4:4:1:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]C)(CCHH)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CC[6a]HH)(H)	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){4|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]C)(CCHH){2|H<1>,3|C<4>}	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CC[6a]HH)(H){1|C<3>,1|H<1>,2|C<4>}	115.0430	0.000	1	115.0430	0.000	1	113.6145	4.081	2	113.6145	4.081	2	111.8803	5.724	35	110.8070	8.106	54
466	762	854	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:4:1:	4:3:4:	4:4:4:1:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]C)(CCHH)	N[6](C[6]C[6]CH)2(CC[6a]HH)(H)	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){1|H<1>,3|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]C)(CCHH){2|H<1>,3|C<4>}	N[6](C[6]C[6]CH)2(CC[6a]HH)(H){1|C<3>,1|H<1>,2|C<4>}	112.1860	0.000	1	112.1860	0.000	1	113.6145	4.081	2	113.6145	4.081	2	111.8803	5.724	35	110.8070	8.106	54
466	762	856	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6]	4:3:3:1:	4:4:3:	4:3:4:	C[5x6]-4:C[6,6]-3:N[6]-3:H-1:	C[3x6]-4:C[3x6]-4:C-3:	C[3x6]-4:C[6]-3:C-4:	C[3x6](C[5x6]C[5,6,6]C[4x6]C[6])(C[6,6]C[3x6]C)(N[6]C[6]C)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[3x6]C[5x6]N[6]H)(CHH)	N[6](C[3x6]C[5x6]C[6,6]H)(C[6]C[6,6]O)(CCHH)	C[3x6](C[5x6]C[5,6,6]C[4x6]C[6])(C[6,6]C[3x6]C)(N[6]C[6]C)(H){1|O<1>,2|O<2>,3|H<1>,5|C<4>}	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[3x6]C[5x6]N[6]H)(CHH){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	N[6](C[3x6]C[5x6]C[6,6]H)(C[6]C[6,6]O)(CCHH){1|C<3>,6|C<4>}	110.0580	0.000	1	110.0580	0.000	1	110.0580	0.000	1	110.0580	0.000	1	109.8917	0.199	3	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6]	4:3:4:3:	4:3:4:	4:4:3:	C[3x6]-4:C[6,6]-3:C[6]-4:N[6]-3:	C[3x6]-4:C[6,6]-3:C[6]-4:	C[3x6]-4:C[6]-4:C-3:	C[3x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(N[6]C[6]C)	C[6,6](C[3x6]C[3x6]C[6]N[6])(C[6,6]C[6]N[6])(C[6]C[6]HH)	N[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(CC[6a]O)	C[3x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(N[6]C[6]C){1|N<3>,5|C<4>,8|H<1>}	C[6,6](C[3x6]C[3x6]C[6]N[6])(C[6,6]C[6]N[6])(C[6]C[6]HH){2|C<3>,5|C<4>,7|H<1>}	N[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(CC[6a]O){1|C<3>,4|C<4>,5|H<1>}	109.8085	0.598	2	109.8085	0.357	2	109.8085	0.357	2	109.8085	0.357	2	109.8917	0.199	3	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[3x6]	C[6]	N[6,6]	3:4:3:3:	4:3:1:	4:4:3:	C[6,6a]-3:C[6,6]-4:N[6,6]-3:C[6]-3:	C[3x6]-4:C[6]-3:H-1:	C[3x6]-4:C[6]-4:C[6]-3:	C[3x6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(N[6,6]C[6]2)(C[6]C[6]H)	C[6](C[3x6]C[6,6a]C[6,6]N[6,6])(C[6]C[6]H)(H)	N[6,6](C[3x6]C[6,6a]C[6,6]C[6])(C[6]C[6]CH)(C[6]C[6]O)	C[3x6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(N[6,6]C[6]2)(C[6]C[6]H){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	C[6](C[3x6]C[6,6a]C[6,6]N[6,6])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	N[6,6](C[3x6]C[6,6a]C[6,6]C[6])(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|O<2>,3|C<3>,6|H<1>}	108.7560	0.000	1	108.7560	0.000	1	108.7560	0.000	1	108.7560	0.000	1	108.7560	0.000	1	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:3:	4:3:3:	4:3:3:	C[5a,6]-3:N[6,6]-3:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6,6]-3:C[6]-3:	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(C[6]C[6]N)(C[6]C[6]O)	C[6](C[6,6]C[5a,6]N[6,6]C[6])(C[6]C[6]H)(NOO)	N[6,6](C[6,6]C[5a,6]C[6]2)(C[6,6]C[6]2)(C[6]C[6]H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(C[6]C[6]N)(C[6]C[6]O){1|N<2>,1|O<2>,2|H<1>,5|C<3>}	C[6](C[6,6]C[5a,6]N[6,6]C[6])(C[6]C[6]H)(NOO){1|N<2>,1|N<3>,1|O<1>,4|C<3>}	N[6,6](C[6,6]C[5a,6]C[6]2)(C[6,6]C[6]2)(C[6]C[6]H){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	110.3960	0.000	1	110.3960	0.000	1	110.3960	0.000	1	110.3960	0.000	1	110.3960	0.000	1	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:2:3:1:	4:3:1:	3:4:1:	N[6]-3:O[6,6]-2:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](N[6]C[6,6a]H)(O[6,6]C[3x6])(C[6]C[6]H)(H)	C[6](C[6,6]O[6,6]N[6]H)(C[6]C[6,6]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]O[6,6]C[6]H)(H)	C[6,6](N[6]C[6,6a]H)(O[6,6]C[3x6])(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]O[6,6]N[6]H)(C[6]C[6,6]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]O[6,6]C[6]H)(H){1|C<4>,2|H<1>,3|C<3>}	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:1:	4:2:3:	4:3:2:	N[6,6]-3:N[6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-2:C-3:	C[6,6]-4:C[6a]-3:N[6]-2:	C[6,6](N[6,6]C[6,6]H)(N[6]C[6a]N[6])(C[6]N[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(N[6]N[6])(CC[6a]O)	N[6](C[6,6]N[6,6]C[6]H)(C[6a]C[6a]2)(N[6]C[6])	C[6,6](N[6,6]C[6,6]H)(N[6]C[6a]N[6])(C[6]N[6]C)(H){1|H<1>,1|N<3>,3|C<3>}	C[6](C[6,6]N[6,6]N[6]H)(N[6]N[6])(CC[6a]O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[6](C[6,6]N[6,6]C[6]H)(C[6a]C[6a]2)(N[6]C[6]){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	111.3083	1.064	6	111.3083	1.132	6	111.3083	1.132	6	111.3083	1.132	6	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:1:	4:3:2:	4:3:3:	N[6]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-2:	C[6,6]-4:C[6,6]-3:C[6a]-3:	C[6,6](N[6]C[6,6]C[6a])(N[6,6]C[6,6]C)(C[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]H)(CN)	N[6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)	C[6,6](N[6]C[6,6]C[6a])(N[6,6]C[6,6]C)(C[6]C[6]C)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]H)(CN){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6,6]C[6])(C[6a]C[6a]2){1|C<2>,3|C<4>,4|C<3>,4|H<1>}	110.0710	0.000	1	110.0710	0.000	1	110.0710	0.000	1	110.0710	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:1:	4:3:3:	3:4:3:	N[6,6]-3:N[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C[6,6a]-3:C[6,6]-4:C-3:	C[6,6](N[6,6]C[6,6]C)(N[6]C[6,6a]C)(C[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]C[6]H)(COO)	C[6,6](N[6,6]C[6,6]C)(N[6]C[6,6a]C)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]C[6]H)(COO){1|C<4>,1|H<1>,5|C<3>}	111.4345	0.544	2	111.4345	0.296	2	111.4345	0.296	2	111.4345	0.296	2	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	N[6,6]-3:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]H)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	N[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H)	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H){1|C<3>,2|C<4>,2|N<3>}	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	N[6,6]-3:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:C-4:	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	N[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(CC[6a]HH)	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]C)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(CC[6a]HH){1|C<3>,2|C<4>,2|N<3>}	113.2270	0.000	1	113.2270	0.000	1	112.0163	1.272	3	112.0163	1.272	3	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	N[6,6]-3:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:C-4:	C[6,6](N[6,6]C[6,6]H)(C[6]C[6]N)(N[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	N[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(CCHH)	C[6,6](N[6,6]C[6,6]H)(C[6]C[6]N)(N[6]C[6]C)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(CCHH){1|C<3>,1|C<4>,1|H<1>,2|N<3>}	111.4110	0.588	2	111.4110	0.346	2	112.0163	1.272	3	112.0163	1.272	3	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:N[6]-3:C[6]-3:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]2)(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H)	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H){1|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]2)(O){1|N<3>,3|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|O<1>,3|H<1>,5|C<3>}	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	3:4:1:	4:3:3:	N[6]-3:N[6]-3:C[6]-3:C[6]-3:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:C[6a]-3:C[6]-3:	C[6,6](N[6]C[6a]C[6])2(C[6]C[6,6a]O)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]N[6]2)(O)	N[6](C[6,6]C[6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[6,6](N[6]C[6a]C[6])2(C[6]C[6,6a]O)2{1|C<4>,2|O<1>,7|C<3>}	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]N[6]2)(O){1|H<1>,1|O<1>,7|C<3>}	N[6](C[6,6]C[6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|O<1>,4|C<4>,6|C<3>}	108.3167	2.244	4	108.3167	5.035	4	108.3167	5.035	4	108.3167	5.035	4	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:1:	C[6]-3:N[6]-3:N[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H)	C[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H)	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H){1|H<1>,5|C<3>}	C[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]H)(H){1|O<1>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|O<1>,3|H<1>,5|C<3>}	108.4630	0.000	1	108.4630	0.000	1	108.4630	0.000	1	108.4630	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:4:	N[6]-3:C[6]-3:N[6]-3:N[6]-3:	C[6,6]-4:C[6]-3:O-1:	C[6,6a]-3:C[6,6]-4:C[3]-4:	C[6,6](N[6]C[6,6a]C[3])(C[6]C[6]O)(N[6]C[6]H)2	C[6](C[6,6]N[6]3)(C[6]C[6]C)(O)	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]N[6]2)(C[3]C[3]2H)	C[6,6](N[6]C[6,6a]C[3])(C[6]C[6]O)(N[6]C[6]H)2{1|H<1>,1|N<2>,2|C<3>,2|O<1>,3|C<4>}	C[6](C[6,6]N[6]3)(C[6]C[6]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]N[6]2)(C[3]C[3]2H){1|O<1>,5|C<3>,6|H<1>}	107.3800	0.000	1	107.3800	0.000	1	107.3800	0.000	1	107.3800	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	4:3:1:	N[6]-3:C[6]-3:N[6]-3:N[6]-3:	C[6,6]-4:C[6]-3:O-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6](N[6]C[6,6a]C[3])(C[6]C[6]O)(N[6]C[6]H)2	C[6](C[6,6]N[6]3)(C[6]C[6]C)(O)	N[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]O)(H)	C[6,6](N[6]C[6,6a]C[3])(C[6]C[6]O)(N[6]C[6]H)2{1|H<1>,1|N<2>,2|C<3>,2|O<1>,3|C<4>}	C[6](C[6,6]N[6]3)(C[6]C[6]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	111.1160	0.000	1	111.1160	0.000	1	111.1160	0.000	1	111.1160	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	4:4:1:	C[6,6,6a]-3:C[6a]-3:C[6]-3:N[6]-3:	C[6,6]-4:C[6,6a]-3:O-1:	C[6,6]-4:C[6,6]-4:H-1:	C[6,6](C[6,6,6a]C[6,6a,6a]C[6,6,6a])(C[6a]C[6a]N[6a])(C[6]C[6,6a]O)(N[6]C[6,6]H)	C[6](C[6,6]C[6,6,6a]C[6a]N[6])(C[6,6a]C[6,6a,6a]C[6,6a])(O)	N[6](C[6,6]C[6,6,6a]C[6a]C[6])(C[6,6]C[3x6]C[6a]O[6])(H)	C[6,6](C[6,6,6a]C[6,6a,6a]C[6,6,6a])(C[6a]C[6a]N[6a])(C[6]C[6,6a]O)(N[6]C[6,6]H){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[6](C[6,6]C[6,6,6a]C[6a]N[6])(C[6,6a]C[6,6a,6a]C[6,6a])(O){1|C<4>,1|H<1>,1|N<2>,1|S<2>,5|C<3>}	N[6](C[6,6]C[6,6,6a]C[6a]C[6])(C[6,6]C[3x6]C[6a]O[6])(H){1|C<4>,1|N<2>,1|O<1>,8|C<3>}	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:4:	4:4:3:	4:4:3:	C[5,6,6]-3:C[6]-3:N[6]-3:C-4:	C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[5,6,6]C[5,6,6]N[5])(C[6]C[6]C)(N[6]C[6]C)(CH3)	C[6](C[6,6]C[5,6,6]N[6]C)(C[6]C[6]HH)(CCH)	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO)	C[6,6](C[5,6,6]C[5,6,6]N[5])(C[6]C[6]C)(N[6]C[6]C)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[5,6,6]N[6]C)(C[6]C[6]HH)(CCH){1|C<3>,1|H<1>,1|N<2>,3|C<4>}	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	110.0390	0.000	1	110.0390	0.000	1	110.0390	0.000	1	110.0390	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:4:4:3:	4:3:3:	4:3:4:	N[6]-3:C[6]-4:C[6]-4:C[6]-3:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6a]-3:C[6]-4:	C[6,6](N[6]C[6a]C[6])(C[6]C[6]HH)2(C[6]C[6]N)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]C)(NHH)	N[6](C[6,6]C[6]3)(C[6a]C[6a]2)(C[6]C[6]CH)	C[6,6](N[6]C[6a]C[6])(C[6]C[6]HH)2(C[6]C[6]N){1|C<2>,2|C<3>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]C)(NHH){1|C<3>,3|C<4>,6|H<1>}	N[6](C[6,6]C[6]3)(C[6a]C[6a]2)(C[6]C[6]CH){1|N<3>,2|C<4>,3|C<3>,8|H<1>}	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	3:4:4:	C[6,6]-4:N[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]H)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]H)(H){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|S<4>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	111.4060	0.569	3	111.4060	0.324	3	111.4060	0.324	3	111.4060	0.324	3	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:1:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]H)(N[6]C[6]H)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(H)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]H)(N[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(H){1|C<4>,2|C<3>,4|H<1>}	110.6260	0.059	2	110.6260	0.004	2	110.6260	0.004	2	110.6260	0.004	2	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:3:	C[6,6]-4:N[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6a]-3:C[6]-3:	C[6,6](C[6,6]C[6,6]OO)(N[6]C[6a]C[6])(C[6]C[6]H)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]N)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[6,6](C[6,6]C[6,6]OO)(N[6]C[6a]C[6])(C[6]C[6]H)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]N)(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-3:C-4:	C[6,6](C[6,6]C[6]2C)(C[6]N[6]O)(N[6]C[6]C)(H)	C[6](C[6,6]C[6,6]N[6]H)(N[6]C[6a]C[6])(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCHH)	C[6,6](C[6,6]C[6]2C)(C[6]N[6]O)(N[6]C[6]C)(H){1|O<1>,3|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(N[6]C[6a]C[6])(O){1|O<1>,3|C<3>,4|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCHH){1|N<3>,2|O<1>,3|C<4>}	107.7630	0.000	1	107.7630	0.000	1	107.7630	0.000	1	107.7630	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:3:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(N[6]C[6]C)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[6a]O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(N[6]C[6]C)(H){1|O<2>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	113.0450	0.000	1	113.0450	0.000	1	113.0450	0.000	1	113.0450	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:4:1:	4:4:3:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[6,6]C[3x6]HH)(C[6]C[6]O)(N[6]C[6]C)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]HH)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(CC[6a]O)	C[6,6](C[6,6]C[3x6]HH)(C[6]C[6]O)(N[6]C[6]C)(H){2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(CC[6a]O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	112.5410	0.000	1	112.5410	0.000	1	112.3285	0.090	2	112.3285	0.090	2	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:3:1:	4:4:1:	4:4:3:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[6,6]C[3x6]HH)(C[6]C[6]O)(N[6]C[6]C)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]HH)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(COO)	C[6,6](C[6,6]C[3x6]HH)(C[6]C[6]O)(N[6]C[6]C)(H){2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(COO){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	112.1160	0.000	1	112.1160	0.000	1	112.3285	0.090	2	112.3285	0.090	2	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:3:4:3:	4:4:3:	3:4:3:	C[6]-4:N[6]-3:C[6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-3:	C[6]-3:C[6,6]-4:N[5a]-3:	C[6,6](C[6]C[6,6a]HH)(N[6]N[5a]C[6])(C[6]C[6]HH)(C[6]C[6]C)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(CHH)	N[6](C[6]C[6,6a]O)(C[6,6]C[6]3)(N[5a]C[5a]2)	C[6,6](C[6]C[6,6a]HH)(N[6]N[5a]C[6])(C[6]C[6]HH)(C[6]C[6]C){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(CHH){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	N[6](C[6]C[6,6a]O)(C[6,6]C[6]3)(N[5a]C[5a]2){2|C<4>,5|C<3>,6|H<1>}	111.7735	0.297	4	111.7735	0.088	4	111.7735	0.088	4	111.7735	0.088	4	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:4:3:3:	4:3:1:	4:4:3:	C[6]-4:C[6]-4:C[6]-3:N[6]-3:	C[6,6]-4:N[6]-3:O-1:	C[6]-4:C[6,6]-4:C-3:	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(C[6]N[6]O)(N[6]C[6]C)	C[6](C[6,6]C[6]2N[6])(N[6]C[6]C)(O)	N[6](C[6]C[6,6a]HH)(C[6,6]C[6]3)(CCO)	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(C[6]N[6]O)(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6]2N[6])(N[6]C[6]C)(O){2|C<3>,2|C<4>,6|H<1>}	N[6](C[6]C[6,6a]HH)(C[6,6]C[6]3)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	107.7630	0.000	1	107.7630	0.000	1	107.7630	0.000	1	107.7630	0.000	1	110.8296	2.928	40	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:4:	4:3:3:	4:3:3:	N[6]-3:C[6]-3:O[6]-2:C-4:	C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]C[6]2)(O[6]C[6])(CCHH)	C[6](C[6]N[6]O[6]C)(C[6]C[6]H)2	N[6](C[6]C[6]O[6]C)(C[6a]C[6a]2)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])(C[6]C[6]2)(O[6]C[6])(CCHH){1|C<2>,1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[6](C[6]N[6]O[6]C)(C[6]C[6]H)2{1|H<1>,4|C<3>}	N[6](C[6]C[6]O[6]C)(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,1|S<2>,6|C<3>}	112.2590	0.000	1	112.2590	0.000	1	112.2590	0.000	1	112.2590	0.000	1	111.5832	3.608	5	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	N[6]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:C[6]-3:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]C[6]N[6])(N[6]C[6]Cr)(H)	C[6](C[6]N[6]2H)(N[6]C[6]Cr)(C[6]C[6]H)	N[6](C[6]C[6]N[6]H)(C[6a]C[6a]2)(C[6]C[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[6]N[6])(N[6]C[6]Cr)(H){1|H<1>,2|C<4>,5|C<3>}	C[6](C[6]N[6]2H)(N[6]C[6]Cr)(C[6]C[6]H){2|H<1>,4|C<3>}	N[6](C[6]C[6]N[6]H)(C[6a]C[6a]2)(C[6]C[6]C){1|Cr<6>,1|H<1>,1|N<3>,2|C<4>,4|C<3>}	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	111.5832	3.608	5	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	3:4:1:	3:4:3:	C[6]-4:C[6]-3:N[6]-3:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C[6]-3:	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6]C[6]2)(H)	C[6](N[5,6]C[5,5,6]C[5])(C[6]C[6]N[6]H)(O)	N[6](C[6]C[6,6a]O)(C[6]C[6]2H)(C[6]N[6]H)	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6]C[6]2)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](N[5,6]C[5,5,6]C[5])(C[6]C[6]N[6]H)(O){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	N[6](C[6]C[6,6a]O)(C[6]C[6]2H)(C[6]N[6]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	111.5832	3.608	5	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:3:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	C[6](C[6]C[6]BrH)(C[6]C[6]H)(N[6]C[6]2)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H)	N[6](C[6]C[6]2H)(C[6]C[6]H)2	C[6](C[6]C[6]BrH)(C[6]C[6]H)(N[6]C[6]2)(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]H)2{1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	109.9220	0.000	1	109.9220	0.000	1	109.9220	0.000	1	109.9220	0.000	1	111.5832	3.608	5	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:3:3:	4:3:4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C[6]-3:S-4:	C[6](C[6]C[6]HH)(C[6]C[6]2)(N[6]C[6]S)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)2	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]C[6]2)(N[6]C[6]S)(H){1|C<2>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)2{1|S<4>,3|C<3>,3|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO){3|C<3>,3|H<1>}	113.9660	0.000	1	113.9660	0.000	1	113.9660	0.000	1	113.9660	0.000	1	111.5832	3.608	5	110.7986	2.836	50
466	762	856	0:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6]	4:3:4:3:	4:3:4:	4:4:1:	C[3x6]-4:C[6,6]-3:C[6]-4:N[6]-3:	C[3x6]-4:C[6,6]-3:C[6]-4:	C[3x6]-4:C[6]-4:H-1:	C[3x6](C[3x6]C[6,6]C[6]O)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(N[6]C[6]H)	C[6,6](C[3x6]C[3x6]C[6]N[6])(C[6,6]C[6]N[6])(C[6]C[6]HH)	N[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(H)	C[3x6](C[3x6]C[6,6]C[6]O)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(N[6]C[6]H){1|N<3>,5|C<4>,8|H<1>}	C[6,6](C[3x6]C[3x6]C[6]N[6])(C[6,6]C[6]N[6])(C[6]C[6]HH){1|C<3>,1|O<2>,4|C<4>,8|H<1>}	N[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	109.6600	0.000	1	109.6600	0.000	1	109.6600	0.000	1	109.6600	0.000	1	109.6600	0.000	1	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:3:4:	4:3:3:	4:4:1:	C[5,6,6]-4:C[6,6]-3:N[6]-3:C-4:	C[6,6]-4:N[6,6]-3:C[6]-3:	C[6,6]-4:C[6]-4:H-1:	C[6,6](C[5,6,6]N[5,6,6]C[5,6]C)(C[6,6]N[6,6]C[6])(N[6]C[6]H)(CH3)	C[6,6](C[6,6]C[5,6,6]N[6]C)(N[6,6]Ge[5,6]C[6])(C[6]C[6]H)	N[6](C[6,6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)(H)	C[6,6](C[5,6,6]N[5,6,6]C[5,6]C)(C[6,6]N[6,6]C[6])(N[6]C[6]H)(CH3){1|Ge<3>,1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[5,6,6]N[6]C)(N[6,6]Ge[5,6]C[6])(C[6]C[6]H){2|C<3>,2|C<4>,2|N<3>,3|H<1>}	N[6](C[6,6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,2|H<1>,2|N<3>}	109.3710	0.000	1	109.1315	0.115	2	109.1315	0.115	2	109.1315	0.115	2	109.1315	0.115	2	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:3:4:	4:3:3:	4:4:1:	C[5,6,6]-4:C[6,6]-3:N[6]-3:C-4:	C[6,6]-4:N[6,6]-3:C[6]-3:	C[6,6]-4:C[6]-4:H-1:	C[6,6](C[5,6,6]N[5,6,6]C[5,6]C)(C[6,6]N[6,6]C[6])(N[6]C[6]H)(CH3)	C[6,6](C[6,6]C[5,6,6]N[6]C)(N[6,6]Ge[5,6]C[6])(C[6]C[6]H)	N[6](C[6,6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)(H)	C[6,6](C[5,6,6]N[5,6,6]C[5,6]C)(C[6,6]N[6,6]C[6])(N[6]C[6]H)(CH3){1|Ge<3>,1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[5,6,6]N[6]C)(N[6,6]Ge[5,6]C[6])(C[6]C[6]H){1|N<3>,1|N<4>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[6,6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,1|N<4>,2|C<3>,2|H<1>}	108.8920	0.000	1	109.1315	0.115	2	109.1315	0.115	2	109.1315	0.115	2	109.1315	0.115	2	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6,6a]-3:N[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-3:C[6a]-3:	C[6,6](C[6,6,6a]C[6,6a]2)(N[6]C[6a]C[6])(C[6]C[6]C)(H)	C[6](C[6,6]C[6,6,6a]N[6]H)(C[6]O[6]C)(COO)	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6a]C[6])(C[6a]C[6a]2)	C[6,6](C[6,6,6a]C[6,6a]2)(N[6]C[6a]C[6])(C[6]C[6]C)(H){1|O<2>,7|C<3>}	C[6](C[6,6]C[6,6,6a]N[6]H)(C[6]O[6]C)(COO){4|C<3>}	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6a]C[6])(C[6a]C[6a]2){3|H<1>,8|C<3>}	115.6480	0.000	1	115.6480	0.000	1	115.6480	0.000	1	115.6480	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:2:	4:3:1:	3:4:4:	N[6]-3:C[6,6]-3:C[6]-3:O-2:	C[6,6]-4:N[6]-3:O-1:	C[6,6a]-3:C[6,6]-4:C-4:	C[6,6](N[6]C[6,6a]C)(C[6,6]N[6]2)(C[6]N[6]O)(OC)	C[6](C[6,6]C[6,6]N[6]O)(N[6]C[6]C)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]O)(CCHH)	C[6,6](N[6]C[6,6a]C)(C[6,6]N[6]2)(C[6]N[6]O)(OC){2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]N[6]O)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]O)(CCHH){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:3:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:N[6]-3:C[6]-3:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]2)(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H)	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H){1|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]2)(O){1|N<3>,3|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|O<1>,3|H<1>,5|C<3>}	108.2910	0.000	1	108.2910	0.000	1	108.2910	0.000	1	108.2910	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:3:	3:4:2:	3:4:1:	C[6]-3:N[6]-3:N[6]-3:C[6]-3:	C[6,6a]-3:C[6,6]-4:N-2:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6]C[6,6a]N)(N[6]C[6,6a]H)2(C[6]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]2)(NH)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H)	C[6,6](C[6]C[6,6a]N)(N[6]C[6,6a]H)2(C[6]C[6]H){1|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]2)(NH){1|N<3>,3|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|N<2>,3|H<1>,5|C<3>}	106.3630	2.196	2	106.3630	4.824	2	106.3630	4.824	2	106.3630	4.824	2	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:1:	C[6]-3:N[6]-3:N[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6]C[6,6a]N)(N[6]C[6,6a]H)2(C[6]C[6]H)	C[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H)	C[6,6](C[6]C[6,6a]N)(N[6]C[6,6a]H)2(C[6]C[6]H){1|H<1>,5|C<3>}	C[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]H)(H){1|N<2>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|N<2>,3|H<1>,5|C<3>}	111.5515	0.179	2	111.5515	0.032	2	110.1883	5.591	3	110.1883	5.591	3	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:1:	C[6]-3:N[6]-3:N[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H)	C[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H)	C[6,6](C[6]C[6,6a]O)(N[6]C[6,6a]H)2(C[6]C[6]H){1|H<1>,5|C<3>}	C[6](C[6,6]C[6]N[6]2)(C[6]C[6,6a]H)(H){1|O<1>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|O<1>,3|H<1>,5|C<3>}	107.4620	0.000	1	107.4620	0.000	1	110.1883	5.591	3	110.1883	5.591	3	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:2:	4:4:1:	C[6]-3:C[6a]-3:N[6,6]-3:N[6]-3:	C[6,6]-4:C[6a]-3:N[6]-2:	C[6,6]-4:C[6]-4:H-1:	C[6,6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6,6]C[6]2)(N[6]C[6]H)	C[6](C[6,6]N[6,6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6])	N[6](C[6,6]N[6,6]C[6a]C[6])(C[6]C[6]HH)(H)	C[6,6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6,6]C[6]2)(N[6]C[6]H){2|C<4>,4|C<3>,8|H<1>}	C[6](C[6,6]N[6,6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]){3|C<4>,4|C<3>,5|H<1>}	N[6](C[6,6]N[6,6]C[6a]C[6])(C[6]C[6]HH)(H){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	105.9970	0.000	1	105.9970	0.000	1	105.9970	0.000	1	105.9970	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:4:3:3:	4:3:1:	4:4:4:	C[6,6a]-3:C[6]-4:C[6]-3:N[6]-3:	C[6,6]-4:C[6]-3:Cl-1:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]Cl)(N[6]C[6]C)	C[6](C[6,6]C[6,6a]C[6]N[6])(C[6]C[6]H)(Cl)	N[6](C[6,6]C[6,6a]C[6]2)(C[6]C[6]HH)(CCHH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]Cl)(N[6]C[6]C){2|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6a]C[6]N[6])(C[6]C[6]H)(Cl){2|C<3>,3|C<4>,4|H<1>}	N[6](C[6,6]C[6,6a]C[6]2)(C[6]C[6]HH)(CCHH){1|Cl<1>,1|C<4>,3|C<3>,4|H<1>}	107.8660	0.000	1	107.8660	0.000	1	107.8660	0.000	1	107.8660	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:2:	C[6,6]-4:C[6]-3:N[6]-3:O-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:O-2:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]H)(N[6]C[6]O)(O)	C[6](C[6,6]C[6,6]N[6]O)(C[6]C[6]H)(H)	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6a]O)(OC)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]H)(N[6]C[6]O)(O){1|O<1>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]N[6]O)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6a]O)(OC){1|C<4>,2|H<1>,3|C<3>}	108.4000	0.000	1	108.4000	0.000	1	108.4000	0.000	1	108.4000	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:S-4:	C[6,6](C[6,6]C[6,6]C[5]C)(C[6]C[6]H)(N[6]C[6]S)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6,6]C[5]C)(C[6]C[6]H)(N[6]C[6]S)(H){1|O<2>,3|H<1>,5|C<4>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H){1|S<4>,2|H<1>,4|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|H<1>,4|C<4>}	110.6580	0.850	2	110.6580	0.722	2	110.0173	1.593	3	109.2134	1.157	7	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:S-4:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(N[6]C[6]S)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]C)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(N[6]C[6]S)(H){3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]C)(H){1|S<4>,3|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	108.7360	0.000	1	108.7360	0.000	1	110.0173	1.593	3	109.2134	1.157	7	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6]C[6]2C)(C[6]N[6]O)(N[6]C[6]C)(H)	C[6](C[6,6]C[6,6]N[6]H)(N[6]C[6a]C[6])(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)	C[6,6](C[6,6]C[6]2C)(C[6]N[6]O)(N[6]C[6]C)(H){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(N[6]C[6a]C[6])(O){1|H<1>,1|O<2>,2|C<3>,5|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	108.4490	0.156	3	108.6105	0.121	4	108.6105	0.121	4	109.2134	1.157	7	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6]C[6]2C)(C[6]N[6]O)(N[6]C[6]C)(H)	C[6](C[6,6]C[6,6]N[6]H)(N[6]C[6a]C[6])(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)	C[6,6](C[6,6]C[6]2C)(C[6]N[6]O)(N[6]C[6]C)(H){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(N[6]C[6a]C[6])(O){1|O<2>,3|C<3>,5|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	109.0950	0.000	1	108.6105	0.121	4	108.6105	0.121	4	109.2134	1.157	7	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:3:	4:3:1:	4:3:4:	C[6,6]-4:C[6a]-3:C[6]-3:N[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:S-4:	C[6,6](C[6,6]C[6]N[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S)	C[6](C[6,6]C[6,6]C[6a]N[6])(C[6]C[6]H)(H)	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S){1|N<2>,5|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6a]N[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	111.2530	0.000	1	111.2530	0.000	1	111.2530	0.000	1	111.2530	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:3:3:4:	4:3:1:	4:4:4:	C[4,6,6]-4:C[6]-3:N[6]-3:C-4:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:S-4:	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]H)(N[6]C[6]S)(CH3)	C[6](C[6,6]C[4,6,6]N[6]C)(C[6]C[6]H)(H)	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]H)(N[6]C[6]S)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6,6]C[4,6,6]N[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,1|S<4>,2|C<4>}	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:3:3:	4:4:1:	4:4:4:	C[6]-4:C[6]-4:C[6]-3:N[6]-3:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:S-4:	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S){2|C<4>,8|H<1>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(O){1|O<2>,1|S<4>,3|C<4>,5|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	110.0157	0.232	3	110.0478	0.040	4	110.0478	0.040	4	110.0478	0.040	4	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:3:3:	4:4:1:	4:4:4:	C[6]-4:C[6]-4:C[6]-3:N[6]-3:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:S-4:	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S){2|C<4>,8|H<1>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(O){1|O<2>,1|S<4>,3|C<4>,5|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	110.1440	0.000	1	110.0478	0.040	4	110.0478	0.040	4	110.0478	0.040	4	109.5073	5.039	24	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:4:3:1:	4:4:3:	4:4:4:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-3:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]C[6]HH)(C[6]C[6]2)(H)	C[6](C[6]N[6,6]C[6]H)(C[6]C[6,6]HH)(C[6]N[6,6]H)	N[6,6](C[3x6]C[6,6]2H)(C[6]C[6]2H)(C[6]C[6]HH)	C[6](N[6,6]C[3x6]C[6])(C[6]C[6]HH)(C[6]C[6]2)(H){1|N<3>,4|C<4>,8|H<1>}	C[6](C[6]N[6,6]C[6]H)(C[6]C[6,6]HH)(C[6]N[6,6]H){3|H<1>,6|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,5|C<4>,6|H<1>}	110.7655	1.307	2	110.7655	1.709	2	110.7655	1.709	2	110.7655	1.709	2	110.7020	0.867	3	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	4:3:3:1:	4:4:3:	4:4:4:	C[6,6]-4:N[6,6]-3:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-3:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](C[6,6]C[3x6]C[6]H)(N[6,6]C[3x6]C[6])(C[6]C[6]2)(H)	C[6](C[6]C[6,6]N[6,6]H)(C[6]C[6,6]HH)(C[6]N[6,6]H)	N[6,6](C[3x6]C[6,6]N[3x6]H)(C[6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6,6]C[3x6]C[6]H)(N[6,6]C[3x6]C[6])(C[6]C[6]2)(H){2|N<3>,5|C<4>,9|H<1>}	C[6](C[6]C[6,6]N[6,6]H)(C[6]C[6,6]HH)(C[6]N[6,6]H){2|H<1>,7|C<4>}	N[6,6](C[3x6]C[6,6]N[3x6]H)(C[6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,4|H<1>,6|C<4>}	110.5750	0.000	1	110.5750	0.000	1	110.5750	0.000	1	110.5750	0.000	1	110.7020	0.867	3	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:4:4:	C[6]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]C[6]H)2(N[6]C[6]2)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H)	N[6](C[6]C[6]2H)(C[6]C[6]HH)2	C[6](C[6]C[6]H)2(N[6]C[6]2)(H){3|C<4>,6|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)2{1|O<2>,2|C<3>,6|H<1>}	111.5500	3.442	2	111.5500	11.849	2	111.5500	11.849	2	111.5500	11.849	2	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:1:	C[5,6]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-4:H-1:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H)	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O){1|C<3>,1|C<4>,2|H<1>,3|N<3>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6]H)(H){2|C<3>,2|C<4>,2|N<3>,3|H<1>}	109.2820	0.000	1	112.2105	17.152	2	112.2105	17.152	2	112.2105	17.152	2	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:1:	C[5,6]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-4:H-1:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H)	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[6](C[6]C[5,6]N[6]H)(C[6]C[6]H)(C[6]C[6]O){1|C<3>,1|H<1>,2|N<3>,3|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6]H)(H){2|C<3>,2|C<4>,2|N<3>,3|H<1>}	115.1390	0.000	1	112.2105	17.152	2	112.2105	17.152	2	112.2105	17.152	2	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:4:	4:2:1:	4:4:4:	C[6]-3:C[6]-3:N[6]-3:C-4:	C[6]-4:N[6]-2:O-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH)	C[6](C[6]C[6]N[6]C)(N[6]C[6])(O)	N[6](C[6]C[6]2C)(C[6]C[6]HH)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]N[6]C)(N[6]C[6])(O){1|N<3>,2|C<4>,2|O<1>}	N[6](C[6]C[6]2C)(C[6]C[6]HH)2{1|C<4>,1|N<2>,1|N<3>,2|O<1>,4|H<1>}	106.0730	0.000	1	106.0730	0.000	1	106.0730	0.000	1	106.0730	0.000	1	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:4:	4:3:1:	4:4:4:	C[6]-3:C[6]-3:N[6]-3:C-4:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH)	C[6](C[6]C[6]N[6]C)(N[6]C[6]H)(O)	N[6](C[6]C[6]2C)(C[6]C[6]HH)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]N[6]C)(N[6]C[6]H)(O){1|N<2>,2|C<4>,2|O<1>}	N[6](C[6]C[6]2C)(C[6]C[6]HH)2{1|C<4>,1|N<2>,1|N<3>,2|O<1>,4|H<1>}	110.5660	0.000	1	108.5393	9.781	7	108.5393	9.781	7	108.5393	9.781	7	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:4:	4:3:1:	4:4:4:	C[6]-3:C[6]-3:N[6]-3:C-4:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH)	C[6](C[6]C[6]N[6]C)(N[6]C[6]H)(O)	N[6](C[6]C[6]2C)(C[6]C[6]HH)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6]C[6]N[6]C)(N[6]C[6]H)(O){1|N<3>,2|C<4>,2|O<1>}	N[6](C[6]C[6]2C)(C[6]C[6]HH)2{1|C<4>,2|N<3>,2|O<1>,4|H<1>}	108.2015	3.283	6	108.5393	9.781	7	108.5393	9.781	7	108.5393	9.781	7	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	3:4:4:	C[6]-3:N[6]-3:C[6]-4:H-1:	C[6]-4:N[6]-3:C[6]-3:	C[6,6a]-3:C[6]-4:P-4:	C[6](C[6]C[6]N[6])(N[6]C[6,6a]P)(C[6]C[6]HH)(H)	C[6](C[6]C[6]N[6]H)(N[6]C[6]Ir)(C[6]C[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(PC[6a]2Ir)	C[6](C[6]C[6]N[6])(N[6]C[6,6a]P)(C[6]C[6]HH)(H){1|Ir<6>,3|H<1>,4|C<3>}	C[6](C[6]C[6]N[6]H)(N[6]C[6]Ir)(C[6]C[6]H){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(PC[6a]2Ir){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	113.4930	0.000	1	113.4930	0.000	1	113.4930	0.000	1	113.4930	0.000	1	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:3:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-4:N[6]-3:H-1:	N[6]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]N[6])(N[6]C[6]ReH)(N[6]C[6]C)(H)	C[6](N[6]C[6,6a]Re)(C[6]N[6]2H)(C[6]C[6]H)	N[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6]N[6])(N[6]C[6]ReH)(N[6]C[6]C)(H){1|C<4>,2|C<3>,5|H<1>}	C[6](N[6]C[6,6a]Re)(C[6]N[6]2H)(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6a]HH){1|Re<6>,1|C<3>,1|H<1>,1|N<3>,3|C<4>}	113.6520	0.000	1	113.6520	0.000	1	113.6520	0.000	1	113.6520	0.000	1	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:3:1:	4:3:3:	4:4:1:	C[6]-3:N[6]-4:N[6]-3:H-1:	C[6]-4:N[6]-3:C[6]-3:	C[6]-4:C[6]-4:H-1:	C[6](C[6]C[6]N[6])(N[6]C[6]NiC)(N[6]C[6]H)(H)	C[6](C[6]N[6]2H)(N[6]C[6]Ni)(C[6]C[6]H)	N[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)	C[6](C[6]C[6]N[6])(N[6]C[6]NiC)(N[6]C[6]H)(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]N[6]2H)(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H){1|Ni<6>,1|C<3>,1|N<3>,2|C<4>,2|H<1>}	107.5890	0.000	1	107.5890	0.000	1	107.5890	0.000	1	107.5890	0.000	1	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:3:1:	4:4:3:	3:4:2:	N[6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6,6a]O[6])(C[6]C[6]HH)(C[6]C[6]C)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(O[6]C[6])	C[6](N[6]C[6,6a]O[6])(C[6]C[6]HH)(C[6]C[6]C)(H){1|C<4>,3|C<3>,4|H<1>}	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>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(O[6]C[6]){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	118.8620	0.000	1	118.8620	0.000	1	118.7035	0.050	2	118.7035	0.050	2	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:3:1:	4:4:3:	3:4:2:	N[6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6,6a]O[6])(C[6]C[6]HH)(C[6]C[6]C)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P[6])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(O[6]C[6])	C[6](N[6]C[6,6a]O[6])(C[6]C[6]HH)(C[6]C[6]C)(H){1|C<4>,3|C<3>,4|H<1>}	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>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(O[6]C[6]){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	118.5450	0.000	1	118.5450	0.000	1	118.7035	0.050	2	118.7035	0.050	2	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]C[6,6a]CO)(C[6]C[6]H)(N[6]C[6]2)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6,6a]H)(H)	N[6](C[6]C[6]2H)(C[6]C[6]HH)2	C[6](C[6]C[6,6a]CO)(C[6]C[6]H)(N[6]C[6]2)(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6,6a]H)(H){1|O<2>,2|C<3>,3|C<4>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)2{1|C<4>,2|C<3>,2|O<2>,5|H<1>}	116.4060	0.000	1	116.4060	0.000	1	113.8590	11.891	3	113.8590	11.891	3	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(N[6]C[6]2)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6,6a]C)(H)	N[6](C[6]C[6]2H)(C[6]C[6]HH)2	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(N[6]C[6]2)(H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6,6a]C)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)2{2|C<3>,2|O<2>,6|H<1>}	115.2360	0.000	1	115.2360	0.000	1	113.8590	11.891	3	113.8590	11.891	3	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:4:4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(N[6]C[6]2)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6,6a]H)(H)	N[6](C[6]C[6]2H)(C[6]C[6]HH)2	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(N[6]C[6]2)(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6,6a]H)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)2{1|N<3>,1|O<2>,2|C<3>,6|H<1>}	109.9350	0.000	1	109.9350	0.000	1	113.8590	11.891	3	113.8590	11.891	3	111.3339	17.374	21	110.3180	10.127	51
466	762	856	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:3:1:	4:3:3:	4:4:1:	N[5,6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:C[6]-3:	C[6]-4:C[6]-4:H-1:	C[6](N[5,6]C[5,6]C[5]Cu)(C[6]C[6]N[6])(N[6]C[6]H)(H)	C[6](C[6]N[5,6]N[6]H)(N[6]C[6]Cu)(C[6]C[6]H)	N[6](C[6]N[5,6]C[6]H)(C[6]C[5,6]HH)(H)	C[6](N[5,6]C[5,6]C[5]Cu)(C[6]C[6]N[6])(N[6]C[6]H)(H){1|C<4>,1|O<2>,3|C<3>,6|H<1>}	C[6](C[6]N[5,6]N[6]H)(N[6]C[6]Cu)(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]N[5,6]C[6]H)(C[6]C[5,6]HH)(H){1|Cu<6>,1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	110.9250	0.000	1	110.9250	0.000	1	110.9250	0.000	1	110.9250	0.000	1	111.3339	17.374	21	110.3180	10.127	51
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[3x6]	N[6,6]	4:3:3:1:	4:4:3:	4:3:4:	C[6,6]-4:C[3x6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:C[6]-3:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]C[6,6]C[5a]C)(C[3x6]C[3x6]C[6])(N[6,6]C[6,6]C)(H)	C[3x6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[3x6]C[6]H)(C[6]C[6]H)	N[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCHH)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[3x6]C[3x6]C[6])(N[6,6]C[6,6]C)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,4|H<1>}	C[3x6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[3x6]C[6]H)(C[6]C[6]H){3|C<3>,3|C<4>,5|H<1>}	N[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCHH){1|H<1>,2|C<4>,3|C<3>}	106.3670	0.000	1	106.3670	0.000	1	106.3670	0.000	1	106.3670	0.000	1	106.3670	0.000	1	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[3x6]	4:3:3:1:	4:3:1:	4:4:3:	C[5,6,6]-4:N[3x6]-3:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:C[6]-3:	C[3x6](C[5,6,6]C[5,6a]C[6,6]C[5])(N[3x6]C[3x6]C[6])(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]C[5,6,6]N[3x6]H)(C[6,6]C[3x6]N)(H)	N[3x6](C[3x6]C[5,6,6]C[6,6]H)(C[3x6]C[3x6]C[5,6]H)(C[6]C[6]C)	C[3x6](C[5,6,6]C[5,6a]C[6,6]C[5])(N[3x6]C[3x6]C[6])(C[6,6]C[6,6]H)(H){1|O<1>,2|C<4>,2|H<1>,2|N<3>,5|C<3>}	C[6,6](C[3x6]C[5,6,6]N[3x6]H)(C[6,6]C[3x6]N)(H){1|H<1>,2|C<4>,3|C<3>}	N[3x6](C[3x6]C[5,6,6]C[6,6]H)(C[3x6]C[3x6]C[5,6]H)(C[6]C[6]C){2|C<4>,2|H<1>,6|C<3>}	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	2:3:3:4:	4:3:1:	4:3:4:	S[6,6]-2:C[6,6]-3:N[6,6]-3:C-4:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](S[6,6]C[5,6,6])(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(CH3)	C[6,6](C[3x6]N[6,6]S[6,6]C)(N[6,6]C[3x6]H)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[3x6]O)(CH3)	C[3x6](S[6,6]C[5,6,6])(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(CH3){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6,6](C[3x6]N[6,6]S[6,6]C)(N[6,6]C[3x6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[3x6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:2:4:	3:4:1:	4:3:4:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	N[5,6,6]-3:C[3x6]-4:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CC[6a]HO)	C[6,6](N[5,6,6]C[5,3x6]C[5])(C[3x6]N[6,6]S[6,6]C)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3)	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CC[6a]HO){1|O<1>,2|C<4>}	C[6,6](N[5,6,6]C[5,3x6]C[5])(C[3x6]N[6,6]S[6,6]C)(O){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	109.3760	0.000	1	109.3760	0.000	1	110.9800	0.664	7	110.9800	0.664	7	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:2:4:	3:4:1:	4:3:4:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	N[5,6,6]-3:C[3x6]-4:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CH3)	C[6,6](N[5,6,6]C[5,3x6]C[5,5])(C[3x6]N[6,6]S[6,6]C)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3)	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CH3){1|O<1>,2|C<4>}	C[6,6](N[5,6,6]C[5,3x6]C[5,5])(C[3x6]N[6,6]S[6,6]C)(O){1|C<3>,1|H<1>,1|N<3>,1|S<2>,3|C<4>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	111.1630	0.431	4	111.1630	0.186	4	110.9800	0.664	7	110.9800	0.664	7	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:2:4:	3:4:1:	4:3:4:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	N[5,6,6]-3:C[3x6]-4:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CH3)	C[6,6](N[5,6,6]C[5,3x6]C[5])(C[3x6]N[6,6]S[6,6]C)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3)	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CH3){1|O<1>,2|C<4>}	C[6,6](N[5,6,6]C[5,3x6]C[5])(C[3x6]N[6,6]S[6,6]C)(O){1|C<3>,1|S<2>,2|H<1>,3|C<4>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	111.0030	0.000	1	111.0030	0.000	1	110.9800	0.664	7	110.9800	0.664	7	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:2:4:	3:4:1:	4:3:4:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	N[5,6,6]-3:C[3x6]-4:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CHHO)	C[6,6](N[5,6,6]C[5,3x6]C[5,6a])(C[3x6]N[6,6]S[6,6]C)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3)	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CHHO){1|C<3>,1|C<4>,1|O<1>}	C[6,6](N[5,6,6]C[5,3x6]C[5,6a])(C[3x6]N[6,6]S[6,6]C)(O){1|S<2>,2|C<4>,3|C<3>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[5,3x6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	111.8290	0.000	1	111.8290	0.000	1	110.9800	0.664	7	110.9800	0.664	7	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:2:4:	4:3:1:	4:3:1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]H)(S[6,6]S[6,6])(CC[5a]HO)	C[6,6](C[3x6]N[6,6]S[6,6]C)(N[6,6]C[3x6]C)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[3x6]O)(H)	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]H)(S[6,6]S[6,6])(CC[5a]HO){1|O<1>,2|C<4>}	C[6,6](C[3x6]N[6,6]S[6,6]C)(N[6,6]C[3x6]C)(O){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[3x6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	108.3020	0.000	1	108.3020	0.000	1	108.3020	0.000	1	108.3020	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:2:4:	4:3:1:	4:3:4:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CCCH)	C[6,6](C[3x6]N[6,6]S[6,6]C)(N[6,6]C[3x6]H)(O)	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[3x6]O)(CH3)	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CCCH){1|C<4>,1|H<1>,1|O<1>}	C[6,6](C[3x6]N[6,6]S[6,6]C)(N[6,6]C[3x6]H)(O){1|C<3>,1|S<2>,2|C<4>}	N[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[3x6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	109.8720	0.000	1	109.8720	0.000	1	109.8720	0.000	1	109.8720	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:3:1:	4:3:1:	4:4:3:	C[6,6]-3:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(N[6,6]C[6,6]C)(H){1|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	108.6425	0.180	2	108.6425	0.033	2	108.6425	0.033	2	108.6425	0.033	2	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:3:3:1:	4:4:1:	4:4:3:	C[6,6]-3:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(N[6,6]C[6,6]C)(H){1|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	104.5800	0.379	2	104.5800	0.144	2	104.5800	0.144	2	104.5800	0.144	2	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:4:3:1:	4:2:3:	4:3:4:	C[6,6]-3:C[6,6]-4:N[6,6]-3:H-1:	C[3x6]-4:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]N[6,6]C[6a])(C[6,6]C[6,6]HH)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6])(C[6a]C[6a]2)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH)	C[3x6](C[6,6]N[6,6]C[6a])(C[6,6]C[6,6]HH)(N[6,6]C[6,6]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	106.6910	0.000	1	106.6910	0.000	1	106.6910	0.000	1	106.6910	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:4:3:1:	4:3:3:	4:4:3:	N[6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C[6,6]-4:C[3x6]-4:C[6a]-3:	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]N)(CC[6a]H)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(C[6a]C[6a]2)	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]N)(CC[6a]H){1|C<3>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	107.7430	0.000	1	107.7430	0.000	1	107.7430	0.000	1	107.7430	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:4:3:1:	4:3:4:	3:4:2:	N[6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C[6a]-3:C[3x6]-4:O[6,6]-2:	C[3x6](N[6,6]O[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CH3)	N[6,6](C[6a]C[6a]N[6a])(C[3x6]C[6,6]2H)(O[6,6]C[3x6])	C[3x6](N[6,6]O[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[6,6](C[6a]C[6a]N[6a])(C[3x6]C[6,6]2H)(O[6,6]C[3x6]){2|C<4>,3|C<3>,4|H<1>}	108.7430	0.000	1	108.7430	0.000	1	108.7430	0.000	1	108.7430	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:4:3:4:	3:4:1:	3:4:4:	C[6,6]-3:C[6,6]-4:N[6,6]-3:C-4:	N[5,6,6]-3:C[3x6]-4:O-1:	C[6,6]-3:C[3x6]-4:C-4:	C[3x6](C[6,6]N[5,6,6]O)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(CC[5a]HH)	C[6,6](N[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6]N[6,6]C)(O)	N[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)(CHHO)	C[3x6](C[6,6]N[5,6,6]O)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(CC[5a]HH){1|O<1>,2|C<4>,2|H<1>}	C[6,6](N[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6]N[6,6]C)(O){2|C<3>,3|H<1>,4|C<4>}	N[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)(CHHO){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	105.3310	0.000	1	105.3310	0.000	1	105.3310	0.000	1	105.3310	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	3:4:3:4:	4:3:4:	4:4:3:	N[6,6]-3:C[6,6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-4:C[6a]-3:	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(CH3)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]C)(CH3)	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(CH3){2|C<3>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]C)(CH3){1|H<1>,2|C<3>,3|C<4>}	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(C[6a]C[6a]2){3|C<4>,3|H<1>,4|C<3>}	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:2:1:	4:4:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]O[6,6]O)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(O[6,6]C[3x6])(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]O[6,6]O)(N[6,6]C[6,6]C)(H){1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(O[6,6]C[3x6])(O){1|C<3>,2|C<4>,3|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	106.9500	0.000	1	106.9500	0.000	1	106.9500	0.000	1	106.9500	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:2:3:	C[3,6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:Cl-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[3,6,6]C[6,6]C[3]O[3])(C[6,6]C[6,6]Cl)(N[6,6]O[6,6]C)(H)	C[6,6](C[3x6]C[3,6,6]N[6,6]H)(C[6,6]C[3x6]H)(Cl)	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(COO)	C[3x6](C[3,6,6]C[6,6]C[3]O[3])(C[6,6]C[6,6]Cl)(N[6,6]O[6,6]C)(H){1|C<4>,1|O<1>,3|H<1>}	C[6,6](C[3x6]C[3,6,6]N[6,6]H)(C[6,6]C[3x6]H)(Cl){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(COO){1|Cl<1>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.0190	0.000	1	107.0190	0.000	1	107.0190	0.000	1	106.9735	0.666	4	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:2:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H){1|C<4>,1|H<1>,1|N<2>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO){1|C<4>,2|C<3>,3|H<1>}	106.4610	0.000	1	106.4610	0.000	1	106.9583	0.997	3	106.9735	0.666	4	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:2:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CC[6a]O)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H){1|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CC[6a]O){1|C<3>,1|C<4>,4|H<1>}	106.3060	0.000	1	106.3060	0.000	1	106.9583	0.997	3	106.9735	0.666	4	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:2:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[6,6]C[6,6]OO)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO)	C[3x6](C[6,6]C[6,6]OO)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H){1|C<4>,1|H<1>,1|O<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|H<1>,2|C<3>,3|O<2>}	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO){2|C<3>,2|H<1>,2|O<2>}	108.1080	0.000	1	108.1080	0.000	1	106.9583	0.997	3	106.9735	0.666	4	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:3:1:	C[5,6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6](C[5,6,6]C[5,6a]S[6,6]C[5])(C[6,6]N[6,6]O)(N[6,6]C[6,6]H)(H)	C[6,6](C[3x6]C[5,6,6]N[6,6]H)(N[6,6]C[3x6]C)(O)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(H)	C[3x6](C[5,6,6]C[5,6a]S[6,6]C[5])(C[6,6]N[6,6]O)(N[6,6]C[6,6]H)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[6,6](C[3x6]C[5,6,6]N[6,6]H)(N[6,6]C[3x6]C)(O){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|C<3>}	109.5670	0.000	1	109.5670	0.000	1	109.5670	0.000	1	109.5670	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:3:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6]C)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6]C)(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	107.4290	0.000	1	107.7280	0.179	2	108.0710	0.442	3	108.0710	0.442	3	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:3:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6]C)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6]C)(O){1|C<3>,2|C<4>,3|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	108.0270	0.000	1	107.7280	0.179	2	108.0710	0.442	3	108.0710	0.442	3	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:3:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6]C)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH)	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(H){1|O<1>,2|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(N[6,6]C[3x6]C)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]HH){1|C<4>,1|O<1>,2|H<1>,2|N<3>}	108.7570	0.000	1	108.7570	0.000	1	108.0710	0.442	3	108.0710	0.442	3	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[5,6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[5,6,6]C[5,6a]C[6,6]C[5])(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[5,6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)	C[3x6](C[5,6,6]C[5,6a]C[6,6]C[5])(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[6,6](C[3x6]C[5,6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|H<1>,2|C<4>,3|C<3>}	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	106.7070	0.000	1	106.7070	0.000	1	106.7070	0.000	1	107.1940	0.277	3	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H){2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|H<1>,2|C<4>,3|C<3>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	107.1230	0.000	1	107.1230	0.000	1	107.4375	0.198	2	107.1940	0.277	3	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H){2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,2|H<1>,3|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O){1|C<3>,2|C<4>,3|H<1>}	107.7520	0.000	1	107.7520	0.000	1	107.4375	0.198	2	107.1940	0.277	3	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:4:	4:4:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CH3)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H){1|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CH3){1|H<1>,2|C<3>,3|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|H<1>,2|C<3>,3|C<4>}	108.1880	0.000	1	108.1880	0.000	1	108.1880	0.000	1	108.1880	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:2:	4:3:1:	4:3:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:O-2:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(OH)	C[6,6](C[3x6]C[6,6]N[6,6]O)(N[6,6]C[3x6]C)(O)	N[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]O)(CC[6a]HH)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(OH){1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]O)(N[6,6]C[3x6]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	106.6140	0.000	1	106.6140	0.000	1	106.6140	0.000	1	106.6140	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[3x6]	C[6,6]	N[6,6]	4:3:3:4:	4:3:1:	4:2:3:	C[3,6,6]-4:C[6,6]-3:N[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[3,6,6]C[6,6]C[3]O[3])(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(CHHO)	C[6,6](C[3x6]C[3,6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[3,6,6]C[6,6]C)(O[6,6]C[3x6])(COO)	C[3x6](C[3,6,6]C[6,6]C[3]O[3])(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(CHHO){1|C<4>,1|O<1>,3|H<1>}	C[6,6](C[3x6]C[3,6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){2|C<3>,2|C<4>,2|O<2>}	N[6,6](C[3x6]C[3,6,6]C[6,6]C)(O[6,6]C[3x6])(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	105.2850	0.000	1	105.2850	0.000	1	105.2850	0.000	1	105.2850	0.000	1	108.1663	3.847	34	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[4x6]	C[3x6]	N[6,6]	3:4:3:4:	4:4:3:	4:4:3:	C[3x6]-3:C[6,6]-4:N[6,6]-3:C[6]-4:	C[4x6]-4:C[6,6]-4:C[6]-3:	C[4x6]-4:C[6]-4:C[6]-3:	C[4x6](C[3x6]C[6,6]C[6])(C[6,6]C[6]2H)(N[6,6]C[6]2)(C[6]C[6]HH)	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[6]2H)(C[6]C[6]I)	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]O)	C[4x6](C[3x6]C[6,6]C[6])(C[6,6]C[6]2H)(N[6,6]C[6]2)(C[6]C[6]HH){1|C<3>,1|I<1>,2|O<1>,4|C<4>,6|H<1>}	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[6]2H)(C[6]C[6]I){1|O<1>,2|C<3>,3|C<4>,7|H<1>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[4x6]	C[6,6]	N[6,6]	4:3:3:4:	4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-3:N[6,6]-3:C[6]-4:	C[4x6]-4:N[5,6,6]-3:O-1:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6]H)(C[6]C[5,6]HH)	C[6,6](C[4x6]C[3x6]N[6,6]C[6])(N[5,6,6]C[5,3x6]C[5])(O)	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)(H)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6]H)(C[6]C[5,6]HH){1|C<3>,1|O<1>,3|H<1>,5|C<4>}	C[6,6](C[4x6]C[3x6]N[6,6]C[6])(N[5,6,6]C[5,3x6]C[5])(O){1|C<3>,5|C<4>,6|H<1>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)(H){1|N<3>,1|O<1>,3|H<1>,4|C<4>}	103.2920	0.000	2	103.2920	0.000	2	103.2920	0.000	2	103.2920	0.000	2	104.7260	2.012	7	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[4x6]	C[6,6]	N[6,6]	4:3:4:3:	4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-3:C[6]-4:N[6,6]-3:	C[4x6]-4:N[5,6,6]-3:O-1:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(C[6]C[5a,6]HH)(N[6,6]C[6,6]H)	C[6,6](C[4x6]C[3x6]N[6,6]C[6])(N[5,6,6]C[5,3x6]C[5])(O)	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)(H)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(C[6]C[5a,6]HH)(N[6,6]C[6,6]H){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	C[6,6](C[4x6]C[3x6]N[6,6]C[6])(N[5,6,6]C[5,3x6]C[5])(O){2|C<3>,4|C<4>,6|H<1>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	105.2703	1.449	4	105.2703	2.099	4	105.2703	2.099	4	105.2703	2.099	4	104.7260	2.012	7	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[4x6]	C[6,6]	N[6,6]	4:4:3:3:	4:3:1:	4:3:1:	C[3x6]-4:C[6]-4:C[6,6]-3:N[6,6]-3:	C[4x6]-4:N[5,6,6]-3:O-1:	C[4x6]-4:C[6,6]-3:H-1:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6]C[5a,6]C[6a]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6]H)	C[6,6](C[4x6]C[3x6]N[6,6]C[6])(N[5,6,6]C[5,3x6]C[5])(O)	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)(H)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6]C[5a,6]C[6a]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>,4|C<4>}	C[6,6](C[4x6]C[3x6]N[6,6]C[6])(N[5,6,6]C[5,3x6]C[5])(O){3|C<3>,4|C<4>,5|H<1>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	105.4170	0.000	1	105.4170	0.000	1	105.4170	0.000	1	105.4170	0.000	1	104.7260	2.012	7	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:2:3:1:	4:3:3:	4:3:4:	C[6,6]-3:O[6]-2:N[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:C-4:	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(N[6]C[6]C)(H)	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]H)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]N)(CH3)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(N[6]C[6]C)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]H){1|C<4>,1|N<3>,3|C<3>}	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]N)(CH3){1|N<3>,3|C<3>}	115.2100	0.000	2	115.2100	0.000	2	115.2100	0.000	2	115.2100	0.000	2	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:3:2:1:	4:2:3:	3:4:1:	C[6,6]-3:N[6]-3:O[6]-2:H-1:	C[6,6]-4:N[6]-2:C[6]-3:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6a]H)(O[6]C[6])(H)	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a])(C[6]C[6]S)	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H)	C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6a]H)(O[6]C[6])(H){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a])(C[6]C[6]S){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|N<2>,3|C<3>}	110.7550	0.849	2	110.7550	0.720	2	110.7550	0.720	2	110.7550	0.720	2	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:3:2:1:	4:4:2:	3:4:4:	C[6,6]-3:N[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-4:N[6]-2:	C[6,6a]-3:C[6,6]-4:C-4:	C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6a]C)(O[6]C[6,6a])(H)	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6,6a]CC)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6]H)(CH3)	C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6a]C)(O[6]C[6,6a])(H){2|C<4>,4|C<3>}	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6,6a]CC)(N[6]C[6,6a]){1|C<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6]H)(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	112.9590	0.000	1	112.9590	0.000	1	112.9590	0.000	1	112.9590	0.000	1	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:3:3:1:	3:4:3:	4:4:3:	C[6,6a]-3:C[6,6]-3:N[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6])(N[6]C[6]C)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6,6a]HH)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6])(N[6]C[6]C)(H){1|C<4>,4|C<3>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6]H)(C[6]C[6]H){1|C<4>,3|H<1>,5|C<3>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6,6a]HH)(COO){5|C<3>}	111.9780	0.000	1	111.9780	0.000	1	111.9780	0.000	1	111.9780	0.000	1	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:3:3:1:	4:4:1:	4:4:3:	C[5a,6]-3:C[6,6]-3:N[6]-3:H-1:	C[6,6]-4:C[6,6]-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]O)(N[6]C[6]C)(H)	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6,6]C[6]2H)(O)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(COO)	C[6,6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]O)(N[6]C[6]C)(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6,6]C[6]2H)(O){1|C<4>,2|H<1>,5|C<3>}	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	106.7280	0.000	1	106.7280	0.000	1	106.7280	0.000	1	106.7280	0.000	1	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:3:4:1:	3:4:4:	4:3:2:	C[6,6]-3:N[6]-3:C[6]-4:H-1:	C[6,6]-3:C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:	C[6,6](C[6,6]C[6,6]C[6])(N[6]C[6a]O[6])(C[6]O[6]HH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(C[6]N[6]HH)	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6])	C[6,6](C[6,6]C[6,6]C[6])(N[6]C[6a]O[6])(C[6]O[6]HH)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(C[6]N[6]HH){1|C<4>,1|N<3>,2|C<3>,2|O<2>,5|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6]){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	110.9640	0.000	1	110.9640	0.000	1	110.9640	0.000	1	110.9640	0.000	1	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:3:4:1:	4:4:3:	4:3:3:	N[6]-3:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:C[6a]-3:C[6]-3:	C[6,6](N[6]C[6a]C[6])(C[6,6]C[6]2)(C[6]C[6]CH)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6a]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O)	C[6,6](N[6]C[6a]C[6])(C[6,6]C[6]2)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6a]N[6]H)(C[6]C[6]H){1|C<4>,1|S<4>,2|H<1>,6|C<3>}	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O){1|S<4>,2|C<4>,3|H<1>,4|C<3>}	112.4630	0.000	1	112.4630	0.000	1	112.4630	0.000	1	112.4630	0.000	1	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:4:3:1:	3:4:3:	4:3:1:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HO)(N[6]C[6]H)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]O)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HO)(N[6]C[6]H)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H){1|C<4>,2|O<2>,3|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]O)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	111.8272	0.564	6	111.8272	0.318	6	111.8272	0.318	6	111.8272	0.318	6	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6,6]	N[6]	3:4:3:1:	4:3:3:	4:3:4:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:C-4:	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(N[6]C[6]C)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCHH)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(N[6]C[6]C)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]H)2{2|C<4>,3|C<3>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCHH){1|C<4>,1|H<1>,4|C<3>}	114.6840	0.000	1	114.6840	0.000	1	114.6840	0.000	1	114.6840	0.000	1	112.0418	4.225	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:2:1:	4:3:1:	3:3:4:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6a]-3:C[6,6]-4:	C[6,6](N[6,6]C[6,6a]2)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(H)	N[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]O[6]H)	C[6,6](N[6,6]C[6,6a]2)(C[6]C[6]H)(O[6]C[6])(H){2|H<1>,5|C<3>}	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(H){1|C<4>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]O[6]H){1|C<4>,3|H<1>,5|C<3>}	111.5450	0.000	1	111.5450	0.000	1	111.5450	0.000	1	111.5450	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:2:1:	4:3:1:	3:4:3:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(H)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(C[6]C[6a]C[6])	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(H){1|C<4>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(C[6]C[6a]C[6]){1|C<4>,2|H<1>,6|C<3>}	113.3640	0.000	1	113.5215	0.050	2	113.5215	0.050	2	113.5215	0.050	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:2:1:	4:3:1:	3:4:3:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(H)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(C[6]C[6a]C[6])	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(H){1|C<4>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(C[6]C[6a]C[6]){1|C<4>,3|H<1>,5|C<3>}	113.6790	0.000	1	113.5215	0.050	2	113.5215	0.050	2	113.5215	0.050	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:2:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-3:S[6]-2:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](N[6,6]C[6]2)(C[6]N[6]O)(S[6]C[6])(H)	C[6](C[6,6]N[6,6]S[6]H)(N[6]C[6]C)(O)	N[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(C[6]C[6]O)	C[6,6](N[6,6]C[6]2)(C[6]N[6]O)(S[6]C[6])(H){1|O<1>,3|C<4>,4|H<1>}	C[6](C[6,6]N[6,6]S[6]H)(N[6]C[6]C)(O){1|C<3>,1|H<1>,3|C<4>}	N[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	115.3377	1.264	3	115.3377	1.599	3	115.3377	1.599	3	115.3377	1.599	3	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:2:3:	4:4:1:	N[6,6]-3:N[6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-2:C-3:	C[6,6]-4:C[6,6]-4:H-1:	C[6,6](N[6,6]C[6,6]H)(N[6]C[6a]N[6])(C[6]N[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(N[6]N[6])(CC[6a]O)	N[6,6](C[6,6]C[6]N[6]H)2(H)	C[6,6](N[6,6]C[6,6]H)(N[6]C[6a]N[6])(C[6]N[6]C)(H){1|H<1>,1|N<3>,3|C<3>}	C[6](C[6,6]N[6,6]N[6]H)(N[6]N[6])(CC[6a]O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[6,6](C[6,6]C[6]N[6]H)2(H){2|N<2>,4|C<3>}	107.9292	2.384	6	107.9292	5.683	6	107.9292	5.683	6	107.9292	5.683	6	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:1:	3:3:4:	N[6,6]-3:C[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-3:C[6,6]-4:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]H)(H)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H){1|H<1>,1|S<4>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]H)(H){1|N<3>,4|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H){1|N<3>,3|H<1>,6|C<3>}	110.6595	1.528	2	110.6595	2.335	2	110.6595	2.335	2	110.6595	2.335	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:1:	4:3:3:	N[5,6]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[5,6]-3:C[6]-3:	C[6,6](N[5,6]C[5,6]C[5])(N[6,6]C[5,6]C[6])(C[6]C[6]H)(H)	C[6](C[6,6]N[5,6]N[6,6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]N[5,6]C[6]H)(C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[6,6](N[5,6]C[5,6]C[5])(N[6,6]C[5,6]C[6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>,4|H<1>}	C[6](C[6,6]N[5,6]N[6,6]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,3|C<3>}	N[6,6](C[6,6]N[5,6]C[6]H)(C[5,6]N[5,6]N[5])(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	110.4150	0.000	1	110.4150	0.000	1	110.4150	0.000	1	111.8965	4.390	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:1:	4:3:3:	N[5,6]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6](N[5,6]C[5,6]S[5])(N[6,6]C[6]2)(C[6]C[6]H)(H)	C[6](C[6,6]N[5,6]N[6,6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]N[5,6]C[6]H)(C[6]C[6]C)(C[6]C[6]H)	C[6,6](N[5,6]C[5,6]S[5])(N[6,6]C[6]2)(C[6]C[6]H)(H){2|H<1>,2|O<1>,6|C<3>}	C[6](C[6,6]N[5,6]N[6,6]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6,6](C[6,6]N[5,6]C[6]H)(C[6]C[6]C)(C[6]C[6]H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	111.8965	4.390	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:1:	4:4:3:	C[6,6a]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6,6]-4:C-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C)(C[6]N[6]O)(H)	C[6](C[6,6]C[6,6a]N[6,6]H)(N[6]C[6]H)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2H)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C)(C[6]N[6]O)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6a]N[6,6]H)(N[6]C[6]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2H)(COO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	110.6960	0.000	1	110.6960	0.000	1	110.6960	0.000	1	110.6960	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	3:3:4:	N[6,6]-3:C[6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:C-3:	C[6,6a]-3:C[6]-3:C[6,6]-4:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(CCH)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H){1|H<1>,1|S<4>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(CCH){2|H<1>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H){1|N<3>,3|H<1>,6|C<3>}	106.7115	0.303	2	106.7115	0.092	2	106.7115	0.092	2	106.7115	0.092	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]C)(H)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6]C)(COO)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]N[6]N)(C[6]N[6]S)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<2>,1|S<1>,2|C<3>,2|N<3>}	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]N[6]N)(C[6]N[6]S){1|H<1>,4|C<3>}	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:3:	C[6,6a]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]C)(H)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CC)(C[6]C[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|C<2>,2|H<1>,3|C<3>}	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CC)(C[6]C[6]H){3|H<1>,4|C<3>}	111.2440	0.000	1	111.2440	0.000	1	111.2440	0.000	1	111.2440	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:2:	3:4:1:	4:4:3:	C[6]-3:C[6]-3:N[6,6]-3:O-2:	C[5a,6]-3:C[6,6]-4:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[5a,6]O)(C[6]N[5,6]O)(N[6,6]C[6]2)(OH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]N[6,6]C[6]O)(O)	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2O)(C[6]C[5,6]O)	C[6,6](C[6]C[5a,6]O)(C[6]N[5,6]O)(N[6,6]C[6]2)(OH){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]N[6,6]C[6]O)(O){1|C<4>,1|O<1>,2|N<3>,3|C<3>}	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2O)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|H<1>,2|N<3>,2|O<1>}	114.8690	0.000	1	114.8690	0.000	1	114.8690	0.000	1	114.8690	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:2:	4:3:1:	4:4:3:	C[6]-3:C[6]-3:N[6,6]-3:O-2:	C[6,6]-4:N[5,6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[5a,6]O)(C[6]N[5,6]O)(N[6,6]C[6]2)(OH)	C[6](C[6,6]N[6,6]C[6]O)(N[5,6]C[5,6]C[5])(O)	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2O)(C[6]C[5,6]O)	C[6,6](C[6]C[5a,6]O)(C[6]N[5,6]O)(N[6,6]C[6]2)(OH){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6,6]N[6,6]C[6]O)(N[5,6]C[5,6]C[5])(O){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2O)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|H<1>,2|N<3>,2|O<1>}	106.0920	0.000	1	106.0920	0.000	1	106.0920	0.000	1	106.0920	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:3:	4:3:1:	4:3:3:	C[5a,6]-3:N[6,6]-3:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-3:O-1:	C[6,6]-4:C[6,6]-3:C[6]-3:	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(C[6]C[6]N)(C[6]C[6]O)	C[6](C[6,6]C[5a,6]N[6,6]C[6])(C[6]C[6a]C[6])(O)	N[6,6](C[6,6]C[5a,6]C[6]2)(C[6,6]C[6]2)(C[6]C[6]H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(C[6]C[6]N)(C[6]C[6]O){1|N<2>,1|O<2>,2|H<1>,5|C<3>}	C[6](C[6,6]C[5a,6]N[6,6]C[6])(C[6]C[6a]C[6])(O){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	N[6,6](C[6,6]C[5a,6]C[6]2)(C[6,6]C[6]2)(C[6]C[6]H){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	113.4350	0.000	1	113.4350	0.000	1	113.4350	0.000	1	113.4350	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:3:3:	4:3:1:	4:3:4:	C[6,6a]-3:C[6]-3:C[6a]-3:N[6,6]-3:	C[6,6]-4:N[5,6]-3:O-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(C[6a]C[6a]2)(N[6,6]C[6]2)	C[6](C[6,6]C[6,6a]N[6,6]C[6a])(N[5,6]C[5,6]C[5])(O)	N[6,6](C[6,6]C[6,6a]C[6a]C[6])(C[6]C[5,6]O)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(C[6a]C[6a]2)(N[6,6]C[6]2){1|O<1>,3|C<4>,4|C<3>,5|H<1>}	C[6](C[6,6]C[6,6a]N[6,6]C[6a])(N[5,6]C[5,6]C[5])(O){3|C<4>,3|H<1>,5|C<3>}	N[6,6](C[6,6]C[6,6a]C[6a]C[6])(C[6]C[5,6]O)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	106.8640	0.000	1	106.8640	0.000	1	106.8640	0.000	1	106.8640	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:N[6,6]-3:O-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6,6](C[6]N[6,6]O)(N[6,6]C[6]2)(C[6]C[6]HH)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6,6]C[6,6]C[6])(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6,6]O)(C[6]C[6]HH)	C[6,6](C[6]N[6,6]O)(N[6,6]C[6]2)(C[6]C[6]HH)(H){1|O<1>,3|C<4>,4|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6,6]C[6,6]C[6])(O){1|C<3>,4|C<4>,5|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6,6]O)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	115.1310	0.000	1	115.1310	0.000	1	114.3090	1.302	3	114.3090	1.302	3	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:N[6,6]-3:O-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6,6](C[6]N[6,6]O)(N[6,6]C[6]2)(C[6]C[6]HO)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6,6]C[6,6]C[6])(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6,6]O)(C[6]C[6]HH)	C[6,6](C[6]N[6,6]O)(N[6,6]C[6]2)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6,6]C[6,6]C[6])(O){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6,6]O)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	113.8980	1.261	2	113.8980	1.591	2	114.3090	1.302	3	114.3090	1.302	3	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:1:	4:4:3:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:N[6,6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]N[6,6]O)(N[6,6]C[6]2)(C[6]C[6]HH)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6,6]C[6,6]C[6])(O)	N[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]O)	C[6,6](C[6]N[6,6]O)(N[6,6]C[6]2)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6,6]C[6,6]C[6])(O){2|C<3>,4|C<4>,4|H<1>}	N[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]O){1|N<3>,1|O<1>,2|C<3>,3|C<4>,4|H<1>}	115.1210	0.000	1	115.1210	0.000	1	115.1210	0.000	1	115.1210	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:3:	4:4:3:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6]-3:C[6a]-3:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6]C[6a]C[6])(N[6,6]C[6]2)(C[6]C[6]HH)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6a]S[6])(C[6a]C[6a]2)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]S[6]S)	C[6,6](C[6]C[6a]C[6])(N[6,6]C[6]2)(C[6]C[6]HH)(H){1|S<1>,1|S<2>,3|H<1>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6a]S[6])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]S[6]S){1|C<4>,2|H<1>,3|C<3>}	116.5680	0.000	1	116.5680	0.000	1	116.5680	0.000	1	111.9007	18.866	3	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:3:	4:4:3:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6a]-3:C[6]-3:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6]C[6a]C[6])(N[6,6]C[6]2)(C[6]C[6]HO)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6a]C[6a]2)(C[6]O[6]N)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]O)	C[6,6](C[6]C[6a]C[6])(N[6,6]C[6]2)(C[6]C[6]HO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6a]C[6a]2)(C[6]O[6]N){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	111.1570	0.000	1	111.1570	0.000	1	111.1570	0.000	1	111.9007	18.866	3	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:3:	4:4:3:	N[6,6]-3:C[6]-3:C[6]-4:H-1:	C[6,6]-4:C[5,6]-3:N-3:	C[6,6]-4:C[6,6]-4:C[6a]-3:	C[6,6](N[6,6]C[6,6]C[6a])(C[6]C[5,6]N)(C[6]C[6]HH)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO)	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(C[6a]C[6a]2)	C[6,6](N[6,6]C[6,6]C[6a])(C[6]C[5,6]N)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO){1|C<3>,2|H<1>,5|C<4>}	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(C[6a]C[6a]2){1|N<3>,2|C<4>,3|C<3>,6|H<1>}	107.9770	0.000	1	107.9770	0.000	1	107.9770	0.000	1	111.9007	18.866	3	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:3:3:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:N[6,6]-3:C-3:	C[6,6](N[6,6]N[6,6]C)(C[6]O[6]HH)(C[6]C[6]H)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[6]2H)(N[6,6]C[6]2)(CNO)	C[6,6](N[6,6]N[6,6]C)(C[6]O[6]HH)(C[6]C[6]H)(H){1|H<1>,2|C<4>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H){1|C<3>,1|N<3>,1|O<2>,4|H<1>}	N[6,6](C[6,6]C[6]2H)(N[6,6]C[6]2)(CNO){1|C<3>,1|O<2>,7|H<1>}	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](N[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)	C[6,6](N[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]H)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H){2|C<3>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,2|C<3>,6|H<1>}	111.0890	0.000	1	111.0890	0.000	1	111.0890	0.000	1	114.4063	0.717	23	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](N[6,6]C[6]2)(C[6]C[6]HH)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6,6](N[6,6]C[6]2)(C[6]C[6]HH)(C[6]N[6]O)(H){1|O<1>,3|C<4>,4|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O){1|C<3>,3|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	114.7873	0.184	3	114.7873	0.034	3	114.5571	0.203	22	114.4063	0.717	23	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](N[6,6]C[6]2)(C[6]C[6]HH)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O)	N[6,6](C[6,6]C[6]2H)(C[6]S[6]HH)(C[6]C[6]O)	C[6,6](N[6,6]C[6]2)(C[6]C[6]HH)(C[6]N[6]O)(H){1|O<1>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O){1|C<3>,3|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]S[6]HH)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	114.2970	0.236	3	114.2970	0.056	3	114.5571	0.203	22	114.4063	0.717	23	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](N[6,6]C[6]2)(C[6]C[6]HH)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]H)(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6,6](N[6,6]C[6]2)(C[6]C[6]HH)(C[6]N[6]O)(H){1|O<1>,2|C<4>,5|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]H)(O){1|C<3>,3|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	114.4318	0.435	12	114.4318	0.190	12	114.5571	0.203	22	114.4063	0.717	23	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](N[6,6]C[6]2)(C[6]S[6]HH)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6,6](N[6,6]C[6]2)(C[6]S[6]HH)(C[6]N[6]O)(H){1|O<1>,2|H<1>,3|C<4>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,5|H<1>}	114.9555	0.522	4	114.9555	0.272	4	114.5571	0.203	22	114.4063	0.717	23	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:2:	4:3:1:	3:4:3:	N[6,6]-3:C[6]-4:C[6]-3:O-2:	C[6,6]-4:N[6]-3:O-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6a]C[6]N)(C[6]N[6]O)(OH)	C[6](C[6,6]N[6,6]C[6]O)(N[6]C[6]C)(O)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O)(C[6]C[6]O)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6a]C[6]N)(C[6]N[6]O)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]O)(N[6]C[6]C)(O){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O)(C[6]C[6]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	112.7370	0.000	1	112.7370	0.000	1	113.6510	1.671	2	113.6510	1.671	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	3:4:3:2:	4:3:1:	3:4:3:	N[6,6]-3:C[6]-4:C[6]-3:O-2:	C[6,6]-4:N[6]-3:O-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6a]C[6]O)(C[6]N[6]O)(OH)	C[6](C[6,6]N[6,6]C[6]O)(N[6]C[6]C)(O)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O)(C[6]C[6]O)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6a]C[6]O)(C[6]N[6]O)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]O)(N[6]C[6]C)(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	114.5650	0.000	1	114.5650	0.000	1	113.6510	1.671	2	113.6510	1.671	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:3:3:	C[5,6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6](C[5,6]C[5,6a]C[5]C[6])(N[6,6]C[6]2)(C[6]C[6]H)(H)	C[6](C[6,6]C[5,6]N[6,6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]C)(C[6]C[6]H)	C[6,6](C[5,6]C[5,6a]C[5]C[6])(N[6,6]C[6]2)(C[6]C[6]H)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[6](C[6,6]C[5,6]N[6,6]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,4|C<3>}	N[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]C)(C[6]C[6]H){1|C<4>,2|H<1>,4|C<3>}	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	111.0275	1.841	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:3:3:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6](C[6]C[6a]C[6]C)(N[6,6]C[6]2)(C[6]C[6]H)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(C[6]C[6]O)	C[6,6](C[6]C[6a]C[6]C)(N[6,6]C[6]2)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,4|C<3>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(C[6]C[6]O){1|C<4>,1|F<1>,2|H<1>,3|C<3>}	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	111.0275	1.841	2	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:C[6]-3:N[6,6]-3:H-1:	C[6,6]-4:N[5,6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[5a,6]HH)(C[6]N[5,6]O)(N[6,6]C[6]2)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[5,6]C[5,6]C[5])(O)	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2H)(C[6]C[5,6]O)	C[6,6](C[6]C[5a,6]HH)(C[6]N[5,6]O)(N[6,6]C[6]2)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[5,6]C[5,6]C[5])(O){2|C<3>,3|C<4>,5|H<1>}	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2H)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	110.0020	0.000	1	110.0020	0.000	1	110.0020	0.000	1	113.6721	4.335	10	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6]C[6a]N[6]H)(N[6,6]C[6]2)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6a]C[6])(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6,6](C[6]C[6a]N[6]H)(N[6,6]C[6]2)(C[6]N[6]O)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6a]C[6])(O){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	115.2707	0.232	3	115.4635	0.185	4	115.4635	0.185	4	113.6721	4.335	10	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6]C[6a]N[6]H)(N[6,6]C[6]2)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6a]C[6])(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6,6](C[6]C[6a]N[6]H)(N[6,6]C[6]2)(C[6]N[6]O)(H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6a]C[6])(O){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	116.0420	0.000	1	115.4635	0.185	4	115.4635	0.185	4	113.6721	4.335	10	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[5a,6]HH)(N[6,6]C[6]2)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O)	N[6,6](C[6]C[5a,6]C[6a]H)(C[6,6]C[6]2H)(C[6]C[6]O)	C[6,6](C[6]C[5a,6]HH)(N[6,6]C[6]2)(C[6]N[6]O)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O){1|C<4>,2|C<3>,4|H<1>}	N[6,6](C[6]C[5a,6]C[6a]H)(C[6,6]C[6]2H)(C[6]C[6]O){1|O<1>,2|N<3>,3|C<3>,4|H<1>}	112.5337	0.229	3	112.5337	0.052	3	112.9730	2.428	5	113.6721	4.335	10	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[6,6a]HH)(N[6,6]C[6]2)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[5]C[6])(O)	N[6,6](C[6]C[6,6a]C[6a]H)(C[6,6]C[6]2H)(C[6]C[6]O)	C[6,6](C[6]C[6,6a]HH)(N[6,6]C[6]2)(C[6]N[6]O)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[5]C[6])(O){2|C<3>,3|C<4>,5|H<1>}	N[6,6](C[6]C[6,6a]C[6a]H)(C[6,6]C[6]2H)(C[6]C[6]O){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	111.6120	0.000	1	111.6120	0.000	1	112.9730	2.428	5	113.6721	4.335	10	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[6,6a]HH)(N[6,6]C[6]2)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O)	N[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2H)(C[6]C[6]O)	C[6,6](C[6]C[6,6a]HH)(N[6,6]C[6]2)(C[6]N[6]O)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2H)(C[6]C[6]O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	115.6520	0.000	1	115.6520	0.000	1	112.9730	2.428	5	113.6721	4.335	10	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6,6]	4:3:3:2:	4:3:1:	4:4:3:	C[6]-4:C[6]-3:N[6,6]-3:O-2:	C[6,6]-4:N[5,6]-3:O-1:	C[6]-4:C[6,6]-4:C[6]-3:	C[6,6](C[6]C[5a,6]HO)(C[6]N[5,6]O)(N[6,6]C[6]2)(OH)	C[6](C[6,6]N[6,6]C[6]O)(N[5,6]C[5,6]C[5])(O)	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2O)(C[6]C[5,6]O)	C[6,6](C[6]C[5a,6]HO)(C[6]N[5,6]O)(N[6,6]C[6]2)(OH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[6,6]N[6,6]C[6]O)(N[5,6]C[5,6]C[5])(O){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	N[6,6](C[6]C[5a,6]CH)(C[6,6]C[6]2O)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	109.3410	0.000	1	109.3410	0.000	1	109.3410	0.000	1	109.3410	0.000	1	112.5668	8.657	71	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	3:3:3:3:	4:3:1:	4:3:1:	N[6]-3:C[6]-3:N[6]-3:N[6]-3:	C[6,6]-4:C[6]-3:O-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6](N[6]C[6,6a]C[3])(C[6]C[6]O)(N[6]C[6]H)2	C[6](C[6,6]N[6]3)(C[6]C[6]C)(O)	N[6](C[6,6]C[6]N[6]2)(C[6]C[6]O)(H)	C[6,6](N[6]C[6,6a]C[3])(C[6]C[6]O)(N[6]C[6]H)2{1|H<1>,1|N<2>,2|C<3>,2|O<1>,3|C<4>}	C[6](C[6,6]N[6]3)(C[6]C[6]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[6](C[6,6]C[6]N[6]2)(C[6]C[6]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	111.3100	0.000	1	111.3100	0.000	1	111.3100	0.000	1	111.3100	0.000	1	111.2177	0.007	3	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6,6]	C[6]	N[6]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[6]-3:N[6]-3:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6](C[6]C[6]HH)2(C[6]N[6]O)(N[6]C[6]H)	C[6](C[6,6]C[6]2N[6])(N[6]C[6]C)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]O)(H)	C[6,6](C[6]C[6]HH)2(C[6]N[6]O)(N[6]C[6]H){1|O<1>,3|C<4>,4|H<1>}	C[6](C[6,6]C[6]2N[6])(N[6]C[6]C)(O){2|C<3>,2|C<4>,6|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,5|H<1>}	111.1715	0.015	2	111.1715	0.000	2	111.1715	0.000	2	111.1715	0.000	2	111.2177	0.007	3	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6,6]	3:3:1:1:	4:3:3:	4:3:3:	C[6,6]-3:N[6,6]-3:H-1:H-1:	C[6]-4:N[6,6]-3:C[6]-3:	C[6]-4:C[6,6]-3:C[6]-3:	C[6](C[6,6]N[6,6]C[6])(N[6,6]C[6,6]C[6])(H)2	C[6,6](C[6]N[6,6]HH)(N[6,6]C[6]2)(C[6]C[6]H)	N[6,6](C[6]C[6,6]HH)(C[6,6]C[6]2)(C[6]C[6]H)	C[6](C[6,6]N[6,6]C[6])(N[6,6]C[6,6]C[6])(H)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6](C[6]N[6,6]HH)(N[6,6]C[6]2)(C[6]C[6]H){3|C<3>,4|H<1>}	N[6,6](C[6]C[6,6]HH)(C[6,6]C[6]2)(C[6]C[6]H){1|N<3>,2|C<3>,4|H<1>}	110.2445	0.054	2	110.2445	0.003	2	110.2445	0.003	2	110.2445	0.003	2	110.2445	0.003	2	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:3:	4:3:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6]-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]C[6])(H)2	C[6,6](C[6,6]C[6]N[6])(C[6]N[6]HH)(C[6]C[6]O)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]N[6]CH)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]C[6])(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>,3|C<4>}	C[6,6](C[6,6]C[6]N[6])(C[6]N[6]HH)(C[6]C[6]O){2|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]N[6]CH){2|H<1>,5|C<3>}	111.9170	0.000	1	111.9170	0.000	1	111.9170	0.000	1	111.9170	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:3:2:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6,6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:	C[6](C[6,6]C[6,6]2)(N[6]C[6a]O[6])(H)2	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]O[6]H)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])	C[6](C[6,6]C[6,6]2)(N[6]C[6a]O[6])(H)2{1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]O[6]H)(C[6]N[6]HH){1|C<3>,1|C<4>,1|O<2>,2|N<3>,5|H<1>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,3|C<3>,4|H<1>}	110.6030	0.000	1	110.6030	0.000	1	110.6030	0.000	1	110.6030	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:3:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6]-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]C[6])(H)2	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6]HH)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]N[6]HH)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]C[6])(H)2{1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6]HH)(C[6]N[6]HH){1|C<4>,2|H<1>,4|C<3>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]N[6]HH){1|C<4>,2|H<1>,4|C<3>}	111.9160	0.000	1	111.9160	0.000	1	111.9160	0.000	1	111.9160	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:1:1:	4:4:3:	4:3:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:C[6]-3:S-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6]HH)(C[6]C[6]H)	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{1|O<1>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]N[6]HH)(C[6]C[6]H){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	110.5115	0.226	2	110.5115	0.051	2	110.5115	0.051	2	110.5115	0.051	2	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:3:1:	3:4:4:	4:3:1:	C[6,6]-3:C[6a]-3:N[6]-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H)	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6a]N[6]H)(C[6]C[6]HH)	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H){1|C<4>,1|F<1>,2|N<3>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6a]N[6]H)(C[6]C[6]HH){4|H<1>,5|C<3>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(H){1|C<4>,1|H<1>,3|C<3>}	110.1515	0.083	2	110.1853	0.007	3	110.1853	0.007	3	110.1853	0.007	3	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:3:1:	3:4:4:	4:3:1:	C[6,6]-3:C[6a]-3:N[6]-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H)	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6a]N[6]H)(C[6]C[6]HH)	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H){1|C<4>,2|N<3>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6a]N[6]H)(C[6]C[6]HH){4|H<1>,5|C<3>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(H){1|C<4>,1|H<1>,3|C<3>}	110.2530	0.000	1	110.1853	0.007	3	110.1853	0.007	3	110.1853	0.007	3	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6,6]-3:C[6a]-3:N[6]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]S)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H){1|N<3>,1|O<1>,1|S<1>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,3|C<3>,6|H<1>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	108.5140	0.000	1	108.5140	0.000	1	108.5140	0.000	1	108.5140	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:3:1:	4:3:4:	4:3:2:	C[6,6]-3:N[6]-3:C[6a]-3:H-1:	C[6]-4:C[6,6]-3:C[6]-4:	C[6]-4:C[6a]-3:Ge[6]-2:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]Ge[6])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6]N[6])(C[6]C[6]HH)	N[6](C[6]C[6,6]C[6a]H)(C[6a]C[6a]2)(Ge[6]N[6])	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]Ge[6])(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6]N[6])(C[6]C[6]HH){1|Ge<2>,1|C<4>,4|C<3>,4|H<1>}	N[6](C[6]C[6,6]C[6a]H)(C[6a]C[6a]2)(Ge[6]N[6]){3|C<4>,6|C<3>}	113.9730	0.000	1	113.9730	0.000	1	113.9730	0.000	1	113.9730	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:3:1:	4:4:3:	4:3:4:	C[6,6]-3:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:C[6]-3:S-4:	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]S)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6a]N[6]H)(C[6]C[6]H)	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6a]N[6]H)(C[6]C[6]H){1|C<4>,1|S<4>,2|H<1>,6|C<3>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO){1|C<4>,4|C<3>}	107.4490	0.000	1	107.4490	0.000	1	107.4490	0.000	1	107.4490	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:4:1:	3:4:4:	3:4:4:	C[6,6]-3:N[6]-3:C-4:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(CCHH)(H)	C[6,6](C[6,6]C[6,6a]O[6])(C[6]C[6]HH)(C[6]N[6]CH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6a]O[6])(C[6]C[6]HH)(C[6]N[6]CH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO){1|C<4>,1|H<1>,3|C<3>}	112.4640	0.000	1	112.4640	0.000	1	112.4640	0.000	1	112.4640	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:3:4:4:	3:4:3:	3:4:1:	C[6,6]-3:N[6]-3:C-4:C-4:	C[6,6]-3:C[6]-4:C[6]-3:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]H)(CH3)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]CC)(C[6]C[6]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]H)(CH3)2{1|O<1>,2|C<3>,2|C<4>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]CC)(C[6]C[6]O){1|C<4>,2|C<3>,5|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H){1|H<1>,4|C<3>}	108.8500	0.000	1	108.8500	0.000	1	108.8500	0.000	1	108.8500	0.000	1	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6,6]	N[6]	3:4:3:1:	3:4:4:	4:3:3:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[3x6]-3:C[6]-4:C[6]-4:	C[6]-4:B[5a]-3:C[6]-3:	C[6](C[6,6]C[3x6]C[6])(C[6]C[6,6]N[6]H)(N[6]B[5a]C[6])(H)	C[6,6](C[3x6]C[6,6]N[6,6])(C[6]C[6]N[6]H)(C[6]C[6]HH)	N[6](C[6]C[6,6]C[6]H)(B[5a]N[5a]2)(C[6]C[6,6]H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6,6]N[6]H)(N[6]B[5a]C[6])(H){1|B<3>,2|C<4>,3|C<3>,3|H<1>,3|N<3>}	C[6,6](C[3x6]C[6,6]N[6,6])(C[6]C[6]N[6]H)(C[6]C[6]HH){1|B<3>,1|N<3>,2|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[6,6]C[6]H)(B[5a]N[5a]2)(C[6]C[6,6]H){1|H<1>,1|N<3>,2|C<4>,6|C<3>}	110.6510	0.179	3	110.6510	0.032	3	110.6510	0.032	3	110.6510	0.032	3	110.5761	2.421	16	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:1:1:	3:4:1:	4:4:3:	N[6,6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]O)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6,6]HH)(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]O)(H)2{1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6](N[6]C[6a]C[6])(C[6]N[6,6]HH)(O){1|C<4>,1|H<1>,4|C<3>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	114.2775	0.740	2	114.2775	0.548	2	114.2775	0.548	2	114.2775	0.548	2	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	4:3:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[5,6,6]-4:C[6]-3:C[6]-4:	C[6](N[6,6]C[5,6,6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[5,6]H)(H)	N[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6,6a]O)(C[6]C[6]HH)	C[6](N[6,6]C[5,6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[5,6]H)(H){1|C<3>,1|H<1>,2|C<4>}	N[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6,6a]O)(C[6]C[6]HH){2|C<4>,3|C<3>,3|H<1>}	111.8935	0.194	2	111.8935	0.038	2	111.8935	0.038	2	111.7620	0.266	6	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	4:3:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]O)(C[6]C[6]HH)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|O<1>,2|H<1>,3|C<4>}	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	N[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]O)(C[6]C[6]HH){2|C<3>,2|C<4>,5|H<1>}	112.0970	0.000	1	112.0970	0.000	1	111.6962	0.414	4	111.7620	0.266	6	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	4:3:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]O)(C[6]C[6]HH)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	N[6,6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]O)(C[6]C[6]HH){2|C<3>,2|C<4>,5|H<1>}	111.5627	0.717	3	111.5627	0.513	3	111.6962	0.414	4	111.7620	0.266	6	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]O)(H)2	C[6](C[6]N[6,6]HH)(N[6]C[6]C)(O)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]O)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[6](C[6]N[6,6]HH)(N[6]C[6]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	114.9470	0.000	1	114.9470	0.000	1	114.9470	0.000	1	114.9470	0.000	1	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:4:	4:4:3:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6,6]-4:C[6]-4:C[6]-3:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(CH3)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]S[6]S)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|S<1>,1|S<2>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(CH3){1|C<3>,1|C<4>,2|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]S[6]S){1|C<4>,2|H<1>,3|C<3>}	112.7560	0.000	1	112.7560	0.000	1	112.7560	0.000	1	112.7560	0.000	1	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:3:3:	N[6,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6,6]-3:C[6]-3:	C[6](N[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]N[6,6]C[6a]H)(C[6]N[6]C)(COO)	N[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	C[6](N[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]N[6])(C[6]C[6]O){1|C<4>,3|H<1>,5|C<3>}	109.1610	0.190	2	109.1610	0.036	2	109.1610	0.036	2	109.1610	0.036	2	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:4:1:	4:3:1:	4:3:4:	N[6,6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6,6,6a]-3:C[6]-4:	C[6](N[6,6]C[6,6,6a]C[6,6])(C[6]C[6]H)(CH3)(H)	C[6](C[6]N[6,6]CH)(C[6]C[6,6a]H)(H)	N[6,6](C[6,6]N[6,6]C[6]H)(C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)	C[6](N[6,6]C[6,6,6a]C[6,6])(C[6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]N[6,6]CH)(C[6]C[6,6a]H)(H){1|C<4>,2|C<3>}	N[6,6](C[6,6]N[6,6]C[6]H)(C[6,6,6a]C[6,6a]2)(C[6]C[6]CH){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	110.2900	0.000	1	110.2900	0.000	1	110.2900	0.000	1	110.2900	0.000	1	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6,6]	3:3:4:1:	4:3:1:	4:4:3:	N[6,6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(CHHO)(H)	C[6](C[6]N[6,6]CH)(C[6]C[6]C)(H)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(CHHO)(H){1|H<1>,1|O<1>,4|C<4>}	C[6](C[6]N[6,6]CH)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O){1|C<3>,1|C<4>,7|H<1>}	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	112.0049	3.179	14	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	2:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	O[6]-2:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(H)2	C[6](O[6]C[6,6a])(C[6]N[6]HH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(H)2{2|C<3>}	C[6](O[6]C[6,6a])(C[6]N[6]HH)(O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:3:4:	N[6]-3:C[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]N[6,6]O)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]O)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]N[6,6]O)(H)2{1|C<4>,1|O<1>,3|C<3>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){2|H<1>,4|C<3>}	N[6](C[6]C[6,6]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	115.6470	0.000	1	115.8458	0.102	5	115.8458	0.102	5	115.8458	0.102	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:3:4:	N[6]-3:C[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]N[6,6]O)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]O)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]N[6,6]O)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){1|C<4>,3|C<3>,3|H<1>}	N[6](C[6]C[6,6]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	115.8955	0.345	4	115.8458	0.102	5	115.8458	0.102	5	115.8458	0.102	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:H-1:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(H)2	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(H)2{1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:Br-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]Br)(H)2	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(Br)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)	C[6](N[6]C[6,6a]C)(C[6]C[6]Br)(H)2{1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(Br){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO){1|Br<1>,1|H<1>,3|C<3>}	108.7050	0.000	1	108.7050	0.000	1	108.7050	0.000	1	113.3014	15.891	9	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(H)2	C[6](C[6]C[6,6a]Cl)(C[6]N[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(H)2{1|Cl<1>,2|C<3>}	C[6](C[6]C[6,6a]Cl)(C[6]N[6]HH)(H){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){2|H<1>,3|C<3>}	109.4190	0.000	1	109.4190	0.000	1	110.1207	0.842	3	113.3014	15.891	9	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(H)2	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(H)2{1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(H){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){2|H<1>,3|C<3>}	110.4715	0.972	2	110.4715	0.945	2	110.1207	0.842	3	113.3014	15.891	9	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(H)2	C[6](N[6]C[6,6a]H)(C[6]N[6]HH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(H)2{1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]N[6]HH)(O){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	112.9525	0.540	2	112.9525	0.291	2	112.9525	0.291	2	113.3014	15.891	9	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(H)2{1|C<4>,1|O<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O){2|H<1>,4|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	118.2470	0.170	3	118.2470	0.029	3	118.2470	0.029	3	113.3014	15.891	9	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(H)2	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(O){1|H<1>,2|C<3>,4|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH){1|N<3>,1|O<1>,2|C<4>}	116.1450	0.000	1	116.1450	0.000	1	115.5468	4.285	4	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(H)2	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(O){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(CH3){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	112.4880	0.000	1	112.4880	0.000	1	115.5468	4.285	4	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(H)2	C[6](N[5,6]C[5,6a]C[5,6])(C[6]N[6]HH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>}	C[6](N[5,6]C[5,6a]C[5,6])(C[6]N[6]HH)(O){1|H<1>,2|C<4>,3|C<3>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	116.7770	0.338	2	116.7770	0.114	2	115.5468	4.285	4	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[3,6,6]C[6,6a])(C[6]N[6]HH)(O)	N[6](C[6]C[3,6,6]O)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>}	C[6](N[6,6]C[3,6,6]C[6,6a])(C[6]N[6]HH)(O){1|O<2>,2|C<4>,3|C<3>}	N[6](C[6]C[3,6,6]O)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	115.8270	0.723	3	115.8270	0.523	3	115.5679	1.485	9	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[5,6,6]C[6,6a])(C[6]N[6]HH)(O)	N[6](C[6]C[5,6,6]O)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>}	C[6](N[6,6]C[5,6,6]C[6,6a])(C[6]N[6]HH)(O){1|N<3>,2|C<4>,3|C<3>}	N[6](C[6]C[5,6,6]O)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,1|O<1>,2|N<3>}	117.2510	0.000	1	117.2510	0.000	1	115.5679	1.485	9	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CH3)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.1893	0.259	3	114.1893	0.067	3	115.5679	1.485	9	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[6,6a]C[6,6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>}	C[6](N[6,6]C[6,6a]C[6,6])(C[6]N[6]HH)(O){1|O<2>,2|C<4>,3|C<3>}	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	116.4055	0.747	2	116.4055	0.559	2	115.5679	1.485	9	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2	C[6](C[6]C[6,6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2{3|C<3>}	C[6](C[6]C[6,6a]C[6])(C[6]N[6]HH)(H){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	112.1720	0.699	2	112.1720	0.488	2	111.7808	1.426	5	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2{3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(H){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	111.5200	1.534	3	111.5200	2.353	3	111.7808	1.426	5	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[5]-4:C[6]-4:	C[6](N[6]C[5]C[6])(C[6]N[6,6]O)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]O)(C[5]C[5]2H)(C[6]C[6]HH)	C[6](N[6]C[5]C[6])(C[6]N[6,6]O)(H)2{1|H<1>,1|O<1>,4|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6,6]O)(C[5]C[5]2H)(C[6]C[6]HH){1|N<3>,1|O<1>,3|C<4>,5|H<1>}	112.5930	0.000	1	112.5930	0.000	1	112.5930	0.000	1	114.4103	4.752	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)(C[6]C[6]N)(CCHH)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|H<1>,2|C<4>,3|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]N)(CCHH){1|C<3>,1|C<4>,2|H<1>}	112.7640	0.000	1	112.7640	0.000	1	112.7640	0.000	1	114.4625	5.770	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>}	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O){1|H<1>,2|C<4>,3|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	116.1610	0.000	1	116.1610	0.000	1	116.1610	0.000	1	114.4625	5.770	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){2|C<3>,2|C<4>,3|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	115.5740	0.071	2	115.5740	0.005	2	114.3940	2.143	4	113.3498	7.059	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[5]O)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){2|C<3>,2|C<4>,3|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[5]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	113.8680	0.000	1	113.8680	0.000	1	114.3940	2.143	4	113.3498	7.059	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6]O)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){2|C<3>,2|C<4>,3|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>}	112.5600	0.000	1	112.5600	0.000	1	114.3940	2.143	4	113.3498	7.059	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[5,6]-4:C[6]-4:C-3:	C[6](N[6]C[5,6]C)(C[6]C[6]H)(H)2	C[6](C[6]C[3,5,6]H)(C[6]N[6]HH)(H)	N[6](C[5,6]C[3,5,6]C[5,6a]H)(C[6]C[6]HH)(CC[6a]O)	C[6](N[6]C[5,6]C)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[3,5,6]H)(C[6]N[6]HH)(H){1|C<3>,3|C<4>}	N[6](C[5,6]C[3,5,6]C[5,6a]H)(C[6]C[6]HH)(CC[6a]O){1|H<1>,2|C<4>,3|C<3>}	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	113.3498	7.059	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	3:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-2:	C[6]-3:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN)	N[6](C[6]C[3,6]O)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{1|C<1>,1|C<4>,1|O<1>,2|C<3>}	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN){2|C<3>,2|C<4>}	N[6](C[6]C[3,6]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,1|H<1>,3|C<3>,3|C<4>}	112.9700	0.000	1	113.1110	0.040	2	113.1110	0.040	2	113.1110	0.040	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	3:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-2:	C[6]-3:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN)	N[6](C[6]C[3,6]O)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{1|C<4>,1|O<1>,3|C<3>}	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN){1|C<4>,3|C<3>}	N[6](C[6]C[3,6]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,1|H<1>,2|C<4>,4|C<3>}	113.2520	0.000	1	113.1110	0.040	2	113.1110	0.040	2	113.1110	0.040	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:3:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:N[6]-2:	C[6]-4:N[6]-3:C-3:	C[6](C[6]C[6a]N[6])(N[6]N[6]C)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(N[6]N[6])	N[6](C[6]C[6]HH)(N[6]N[6]C)(COO)	C[6](C[6]C[6a]N[6])(N[6]N[6]C)(H)2{1|N<3>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(N[6]N[6]){1|N<3>,2|H<1>,4|C<3>}	N[6](C[6]C[6]HH)(N[6]N[6]C)(COO){1|N<2>,2|C<3>}	108.0800	0.000	1	108.0800	0.000	1	108.0800	0.000	1	108.0800	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:1:	C[6]-3:N[6]-3:H-1:H-1:	N[5a,6]-3:C[6]-4:C-3:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5a,6]C)(N[6]C[6]H)(H)2	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CC[5a]H)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(H)	C[6](C[6]N[5a,6]C)(N[6]C[6]H)(H)2{1|O<1>,2|C<3>}	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CC[5a]H){2|H<1>,3|C<3>}	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(H){1|N<3>,2|C<3>}	111.1280	0.000	1	111.1280	0.000	1	111.1280	0.000	1	111.1280	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6]-3:C[6]-4:C-4:	C[6](C[6]C[6,6a]C)(N[6]C[6]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]2)	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6,6a]C)(N[6]C[6]C)(H)2{1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]2){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CH3){3|C<3>}	111.4860	0.000	1	111.4860	0.000	1	111.4860	0.000	1	111.7738	0.105	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2	C[6](N[6]C[6,6a]S)(C[6]N[6]HH)(CC[6a]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2{1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]N[6]HH)(CC[6a]H){1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	111.8697	0.320	3	111.8697	0.103	3	111.8697	0.103	3	111.7738	0.105	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(C[6]C[6]2)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2{1|H<1>,2|C<3>,3|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(C[6]C[6]2){1|S<4>,2|C<3>,3|C<4>,5|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO){3|C<3>}	109.3540	0.000	1	109.3540	0.000	1	111.0230	5.571	2	111.0230	5.571	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(C[6]C[6]2)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2{1|H<1>,2|C<4>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(C[6]C[6]2){1|S<4>,2|C<3>,3|C<4>,5|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO){5|C<3>}	112.6920	0.000	1	112.6920	0.000	1	111.0230	5.571	2	111.0230	5.571	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:S-4:	C[6]-3:C[6]-4:C-3:	C[6](C[6]C[6]S)(N[6]C[6]C)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	C[6](C[6]C[6]S)(N[6]C[6]C)(H)2{3|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,1|S<4>,3|C<3>}	107.4370	0.433	2	107.4370	0.187	2	107.4370	0.187	2	108.4850	3.389	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	C[6](N[6]C[6,6a]C)(C[6]C[6]C)(H)2{1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(CH3){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	110.5810	0.000	1	110.5810	0.000	1	110.5810	0.000	1	108.4850	3.389	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]HO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]HO){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(H)2{1|C<4>,1|O<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(O){1|C<3>,3|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|O<1>,1|O<2>,2|H<1>}	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]H)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|H<1>,1|N<2>,1|O<1>}	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]O[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)	C[6](C[6]O[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	116.1750	0.000	1	116.1750	0.000	1	116.1750	0.000	1	116.1750	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:2:4:	4:3:2:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-2:C-4:	C[6]-4:C[6]-3:N-2:	C[6](C[6]N[6]C)(N[6]C[6]N)(H)2	C[6](C[6]N[6]HH)(N[6]N[6])(CH3)	N[6](C[6]C[6]HH)(C[6]N[6]O)(NC)	C[6](C[6]N[6]C)(N[6]C[6]N)(H)2{1|N<3>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]N[6])(CH3){1|C<3>,1|H<1>,1|N<2>}	N[6](C[6]C[6]HH)(C[6]N[6]O)(NC){1|C<4>,1|H<1>,1|N<2>}	112.1665	0.148	2	112.1665	0.022	2	112.1665	0.022	2	112.1665	0.022	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	N[6]-3:C[6]-4:C-3:	C[6](C[6]C[6]H)(N[6]N[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)	C[6](C[6]C[6]H)(N[6]N[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|N<3>}	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	110.4170	0.000	1	110.4170	0.000	1	110.4170	0.000	1	110.1530	0.139	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]C)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]H)	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]N[6]HH)(C[6]N[6]C)(H){3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]H){1|H<1>,2|C<4>,4|C<3>}	109.8890	0.000	1	109.8890	0.000	1	109.8890	0.000	1	110.1530	0.139	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)2	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{3|C<3>,5|H<1>}	117.9770	0.000	1	117.9770	0.000	1	117.9770	0.000	1	117.9770	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2{1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.2000	0.000	1	114.7670	0.518	22	114.7788	0.498	23	114.7788	0.498	23	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2{1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|C<3>,3|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|N<3>,1|O<1>,2|H<1>}	114.7940	0.726	21	114.7670	0.518	22	114.7788	0.498	23	114.7788	0.498	23	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]Mo)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2{1|Mo<12>,1|C<4>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]Mo)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	115.0380	0.000	1	115.0380	0.000	1	114.7788	0.498	23	114.7788	0.498	23	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:Br-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:N[6]-3:C-3:	C[6](C[6]C[6]O)(N[6]N[6]C)(Br)(H)	C[6](C[6]N[6]BrH)(C[6]C[6]Br)(O)	N[6](C[6]C[6]BrH)(N[6]C[6]C)(COO)	C[6](C[6]C[6]O)(N[6]N[6]C)(Br)(H){1|Br<1>,2|C<3>}	C[6](C[6]N[6]BrH)(C[6]C[6]Br)(O){1|C<3>,1|H<1>,1|N<3>}	N[6](C[6]C[6]BrH)(N[6]C[6]C)(COO){1|C<3>,1|H<1>,1|O<1>}	110.0010	0.000	1	110.0010	0.000	1	110.0010	0.000	1	114.6245	7.007	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCO)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){3|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|N<3>,1|O<1>}	115.2315	2.993	2	115.2315	8.959	2	115.2315	8.959	2	114.6245	7.007	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:N-3:	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|N<3>,1|O<1>,2|H<1>}	115.7340	0.000	1	115.7340	0.000	1	115.7610	0.043	3	114.6245	7.007	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:N-3:	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2{1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	115.5690	0.000	1	115.5690	0.000	1	115.7610	0.043	3	114.6245	7.007	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:N-3:	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]N)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(O){1|C<3>,1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|N<3>,1|O<1>,2|H<1>}	115.9800	0.000	1	115.9800	0.000	1	115.7610	0.043	3	114.6245	7.007	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:B[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]B[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	C[6](C[6]C[6]H)(N[6]B[6]C)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|B<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<3>,3|H<1>}	115.1085	0.575	2	115.1085	0.330	2	115.1085	0.330	2	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|N<3>,1|O<1>,2|H<1>}	116.1427	1.630	11	116.1427	2.656	11	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH){1|N<3>,1|O<1>,2|H<1>}	117.0060	0.000	1	117.0060	0.000	1	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3){1|C<2>,1|H<1>,1|N<3>,1|O<1>}	116.8670	0.000	1	115.8902	0.403	5	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3){1|N<3>,1|O<1>,2|H<1>}	115.6465	0.210	2	115.8902	0.403	5	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	115.6455	0.612	2	115.8902	0.403	5	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CSiHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CSiHH){1|N<3>,1|O<1>,2|H<1>}	114.3470	0.000	1	114.3470	0.000	1	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	115.5840	0.000	1	115.5840	0.000	1	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]N)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|N<3>,1|O<1>,2|H<1>}	117.8130	0.000	1	117.8130	0.000	1	116.0886	1.868	20	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:Si-4:	C[6](N[6]C[6]Si)(C[6]N[6]O)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]Si)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(SiC3)	C[6](N[6]C[6]Si)(C[6]N[6]O)(H)2{1|Si<4>,1|C<4>,1|O<1>}	C[6](C[6]N[6]HH)(N[6]C[6]Si)(O){1|Si<4>,1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(SiC3){1|N<3>,1|O<1>,2|H<1>}	114.4830	2.951	3	114.4830	8.706	3	114.4830	8.706	3	115.8175	2.544	25	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)2(CC[6a]O)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<3>,3|H<1>}	111.2940	0.000	1	111.2940	0.000	1	111.4700	0.062	2	112.3190	2.193	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]P)(H)	N[6](C[6]C[6]HH)2(COO)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<4>,1|P<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]P)(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(COO){1|C<3>,3|H<1>}	111.6460	0.000	1	111.6460	0.000	1	111.4700	0.062	2	112.3190	2.193	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<3>,1|O<1>,2|H<1>}	114.0170	0.000	1	114.0170	0.000	1	114.0170	0.000	1	112.3190	2.193	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	113.3645	2.624	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]N[6]O)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]O)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	114.5100	0.000	1	114.5100	0.000	1	114.5100	0.000	1	113.3645	2.624	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:2:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-2:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(OC)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	C[6](C[6]C[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(OC){1|C<3>,1|C<4>,1|O<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<3>,1|O<1>,1|O<2>}	110.7770	0.000	1	110.7770	0.000	1	110.7770	0.000	1	110.7770	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CC[6a]O)	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CC[6a]O){1|S<4>,2|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO){5|C<3>}	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:3:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]H)(COO)	N[6](C[6]C[6]HH)(C[6]N[6]O)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(H)2{1|H<1>,1|N<2>,1|O<2>}	C[6](C[6]N[6]HH)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]O)(H){2|C<3>}	112.5440	0.000	1	112.5440	0.000	1	112.5440	0.000	1	112.5440	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(C[6]C[6]HH){2|H<1>,7|C<3>}	112.6547	1.243	6	112.6547	1.546	6	112.6547	1.546	6	112.6547	1.546	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CCO)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<4>,2|C<3>}	N[6](C[6]C[6]HH)2(CCO){3|C<3>}	109.8270	1.755	10	109.8270	3.081	10	109.8209	2.440	14	109.8209	2.440	14	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CNO)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<4>,2|C<3>}	N[6](C[6]C[6]HH)2(CNO){3|C<3>}	109.8058	1.152	4	109.8058	1.327	4	109.8209	2.440	14	109.8209	2.440	14	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6]-3:P[6]-3:C[6]-4:	C[6](C[6]C[6]C)(N[6]P[6]2)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](P[6]C[6]N[6])2(C[6]C[6]HH)	C[6](C[6]C[6]C)(N[6]P[6]2)(H)2{2|N<3>,3|C<4>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){2|H<1>,2|P<3>}	N[6](P[6]C[6]N[6])2(C[6]C[6]HH){2|C<3>,2|P<3>,3|C<4>,4|H<1>}	117.0020	0.665	2	117.0020	0.442	2	117.0020	0.442	2	117.0020	0.442	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:2:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:O[6]-2:C-3:	C[6](C[6]C[6]C)(N[6]O[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)	C[6](C[6]C[6]C)(N[6]O[6]C)(H)2{2|C<4>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){1|C<3>,1|O<2>,2|H<1>}	N[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6]-4:P[6]-3:C[6]-4:	C[6](C[6]C[6]C)(N[6]P[6]2)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](P[6]C[6]N[6]Mo)(P[6]C[6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]C)(N[6]P[6]2)(H)2{1|Mo<6>,2|N<3>,3|C<4>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){1|P<3>,1|P<4>,2|H<1>}	N[6](P[6]C[6]N[6]Mo)(P[6]C[6]N[6])(C[6]C[6]HH){2|C<3>,2|P<4>,3|C<4>,4|H<1>}	114.5230	3.591	2	114.5230	12.893	2	114.5230	12.893	2	114.5230	12.893	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[6]-4:P[6]-4:C[6]-4:	C[6](C[6]C[6]C)(N[6]P[6]2)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](P[6]C[6]N[6]Mo)2(C[6]C[6]HH)	C[6](C[6]C[6]C)(N[6]P[6]2)(H)2{1|Mo<6>,2|N<3>,3|C<4>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){2|H<1>,2|P<4>}	N[6](P[6]C[6]N[6]Mo)2(C[6]C[6]HH){1|P<3>,1|P<4>,2|C<3>,3|C<4>,4|H<1>}	113.7635	0.752	2	113.7635	0.565	2	113.7635	0.565	2	113.6066	0.359	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	P[5,6]-4:C[6]-4:Si-4:	C[6](N[6]P[5,6]Si)(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](P[5,6]C[5]2C[6])(C[6]C[6]HH)(SiC3)	C[6](N[6]P[5,6]Si)(C[6]C[6]C)(H)2{4|C<4>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){1|Si<4>,1|P<4>,2|H<1>}	N[6](P[5,6]C[5]2C[6])(C[6]C[6]HH)(SiC3){1|C<4>,3|C<3>,6|H<1>}	113.5020	0.629	3	113.5020	0.395	3	113.5020	0.395	3	113.6066	0.359	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:4:1:	3:4:1:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(H)2	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H)	N[6](C[6,6a]N[6,6a]C[6a])(C[6]C[6]HH)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H){1|H<1>,2|C<3>}	N[6](C[6,6a]N[6,6a]C[6a])(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	110.9700	0.000	1	110.9700	0.000	1	110.9700	0.000	1	110.9700	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:4:2:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:N-2:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]N)(N[6]C[6]C)(H)2	C[6](C[6]C[6]CC)(C[6]N[6]HH)(NO)	N[6](C[6]C[6]HH)2(COO)	C[6](C[6]C[6]N)(N[6]C[6]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]N[6]HH)(NO){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(COO){1|C<4>,1|N<2>,2|H<1>}	110.5210	0.000	1	110.5210	0.000	1	110.5210	0.000	1	110.5210	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6a]-3:C[6]-4:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHH)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHH){4|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O){1|C<4>,2|H<1>,5|C<3>}	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-3:	C[6](C[6]C[6,6]C)(N[6]C[6,6]C)(H)2	C[6](C[6,6]C[6,6]2H)(C[6]N[6]HH)(CCH)	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(COO)	C[6](C[6]C[6,6]C)(N[6]C[6,6]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]N[6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(COO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	113.4320	0.000	1	113.4320	0.000	1	113.4320	0.000	1	112.5085	1.706	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[5,6]-4:C[6]-4:C-3:	C[6](N[6]C[5,6]C)(C[6]C[6]C)(H)2	C[6](C[6]C[5,6]HH)(C[6]N[6]HH)(CHH)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)	C[6](N[6]C[5,6]C)(C[6]C[6]C)(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]N[6]HH)(CHH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	112.5085	1.706	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:2:4:	3:4:4:	C[6]-3:N[6]-3:O-2:H-1:	C[6]-3:N[6]-2:C[6]-4:	C[6,6a]-3:C[6]-4:C-4:	C[6](C[6]C[6]N[6])(N[6]C[6,6a]C)(OC)(H)	C[6](C[6]C[6]N[6])(N[6]C[6,6a])(C[6]N[6]HO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CH3)	C[6](C[6]C[6]N[6])(N[6]C[6,6a]C)(OC)(H){1|C<4>,1|N<2>,2|C<3>}	C[6](C[6]C[6]N[6])(N[6]C[6,6a])(C[6]N[6]HO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CH3){1|H<1>,1|N<2>,3|C<3>}	109.1763	0.853	3	109.1763	0.727	3	108.9925	0.620	4	108.9925	0.620	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:2:4:	3:4:4:	C[6]-3:N[6]-3:O-2:H-1:	C[6]-3:N[6]-2:C[6]-4:	C[6,6a]-3:C[6]-4:C-4:	C[6](C[6]C[6]N[6])(N[6]C[6,6a]C)(OH)(H)	C[6](C[6]C[6]N[6])(N[6]C[6,6a])(C[6]N[6]HO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CH3)	C[6](C[6]C[6]N[6])(N[6]C[6,6a]C)(OH)(H){1|C<4>,1|N<2>,2|C<3>}	C[6](C[6]C[6]N[6])(N[6]C[6,6a])(C[6]N[6]HO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CH3){1|H<1>,1|N<2>,3|C<3>}	108.4410	0.000	1	108.4410	0.000	1	108.9925	0.620	4	108.9925	0.620	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC)(H)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCC)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCC){2|H<1>,3|C<3>}	109.3900	0.000	1	109.3900	0.000	1	109.8240	0.505	3	109.8240	0.505	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CN)(H)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CN)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O){2|H<1>,3|C<3>}	110.0410	0.853	2	110.0410	0.727	2	109.8240	0.505	3	109.8240	0.505	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:O-2:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(OC)(H)	C[6](N[5,6]C[5,5]C[5,6])(C[6]N[6]HO)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(OC)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,5]C[5,6])(C[6]N[6]HO)(O){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(CH3){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	113.2190	0.000	1	113.2190	0.000	1	113.2190	0.000	1	113.2305	0.000	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:S-2:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(SC)(H)	C[6](N[5,6]C[5,5]C[5,6])(C[6]N[6]HS)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]HS)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(SC)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,5]C[5,6])(C[6]N[6]HS)(O){1|C<3>,1|H<1>,1|N<3>,1|S<2>,3|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]HS)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	113.2420	0.000	1	113.2420	0.000	1	113.2420	0.000	1	113.2305	0.000	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	3:4:3:	4:2:3:	C[6]-3:N[6]-3:O-2:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:O[6]-2:C-3:	C[6](C[6]C[6a]C[6])(N[6]O[6]C)(OH)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]HO)(C[6]C[6]H)	N[6](C[6]C[6]HO)(O[6]C[6])(CCO)	C[6](C[6]C[6a]C[6])(N[6]O[6]C)(OH)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]HO)(C[6]C[6]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6]HO)(O[6]C[6])(CCO){2|C<3>,2|C<4>}	108.8540	0.000	1	108.8540	0.000	1	108.8540	0.000	1	108.8540	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	4:3:1:	3:4:4:	C[6]-3:N[6]-3:O-2:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(OH)(H)	C[6](C[6]N[6]HO)(C[6]N[6]H)(H)	N[6](C[6]C[6]N[6])(C[6]C[6]HO)(CH3)	C[6](C[6]C[6]H)(N[6]C[6]C)(OH)(H){1|C<3>,1|H<1>,1|N<3>}	C[6](C[6]N[6]HO)(C[6]N[6]H)(H){1|Pt<4>,1|C<3>,1|C<4>}	N[6](C[6]C[6]N[6])(C[6]C[6]HO)(CH3){1|Pt<4>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	110.5160	0.000	1	110.5160	0.000	1	110.5160	0.000	1	110.5160	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-2:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CN)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CN)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|N<3>,1|O<1>,2|H<1>}	117.0720	0.000	1	117.0720	0.000	1	117.0720	0.000	1	116.9325	0.039	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:O-2:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(OC)(H)	C[6](C[6]N[6]HO)(N[6]C[6]C)(O)	N[6](C[6]C[6]HO)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(OC)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]HO)(N[6]C[6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]HO)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	116.7930	0.000	1	116.7930	0.000	1	116.7930	0.000	1	116.9325	0.039	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	4:4:1:	3:4:3:	N[6]-3:C[6]-3:C-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]O)(CC)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)	C[6](N[6]C[6,6a]C)(C[6]C[6]O)(CC)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]N[6]CH)(O){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	108.6287	0.248	3	108.6287	0.062	3	108.6287	0.062	3	108.6287	0.062	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:2:1:	4:4:3:	4:2:3:	C[6]-3:N[6]-3:O-2:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:N[6]-2:C-3:	C[6](C[6]C[6]C)(N[6]N[6]C)(OC)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HO)(CHH)	N[6](C[6]C[6]HO)(N[6]C[6])(CC[6a]O)	C[6](C[6]C[6]C)(N[6]N[6]C)(OC)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HO)(CHH){1|N<2>,2|C<3>}	N[6](C[6]C[6]HO)(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>}	106.2560	0.000	1	106.2560	0.000	1	106.2560	0.000	1	106.2560	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-3:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CHH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CCCH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CHH)(H){1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O){2|C<3>,2|C<4>,3|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CCCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	113.1590	1.066	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-3:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCH)(H)	C[6](N[6]C[6,6]H)(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](N[6]C[6,6]H)(C[6]N[6]CH)(O){1|C<3>,3|C<4>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CC[6a]HH){1|N<3>,1|O<1>,2|C<4>}	112.7835	1.125	2	112.7835	1.266	2	112.7835	1.266	2	113.1590	1.066	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	3:4:1:	3:4:4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:S-4:	C[6](N[6]C[5a,6]S)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6a]N[6]H)(H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[5a,6]S)(C[6a]C[6a]2)(C[6]C[6]H)(H){2|H<1>,5|C<3>}	C[6](C[6]C[5a,6]C[6a])(C[6]C[6a]N[6]H)(H){1|O<2>,1|S<4>,5|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,5|C<3>}	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	113.1590	1.066	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	3:4:3:	4:3:3:	N[6]-3:C[6]-3:C[6a]-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(C[6a]C[6a]2)(H)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6a]N[6]H)(CC[6a]H)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]O)(C[6a]C[6a]2)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[6](C[5,6]C[5,6]O[5])(C[6]C[6a]N[6]H)(CC[6a]H){2|C<4>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	113.3100	0.000	1	113.3100	0.000	1	113.3100	0.000	1	113.3100	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	3:4:3:	4:3:4:	C[6]-3:N[6]-3:C-3:H-1:	N[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-3:S-4:	C[6](C[6]N[6]C)(N[6]C[6]S)(CCH)(H)	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(CCH)	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]N[6]C)(N[6]C[6]S)(CCH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(CCH){1|S<4>,4|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	113.6290	0.000	1	113.6290	0.000	1	113.6290	0.000	1	113.6290	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	3:4:3:	4:4:4:	C[6]-3:C[6a]-3:N[6]-3:H-1:	C[4,6]-3:C[6]-4:C[6a]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	C[6](C[4,6]C[4,6]C[4])(C[6]C[6a]N[6]H)(C[6a]C[6a]2)	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,4|H<1>,5|C<3>}	C[6](C[4,6]C[4,6]C[4])(C[6]C[6a]N[6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,1|S<4>,2|H<1>,6|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO){5|C<3>}	112.1770	0.000	1	112.1770	0.000	1	112.1770	0.000	1	112.1770	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]H)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(O){3|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	113.4045	0.091	2	113.4045	0.008	2	113.4045	0.008	2	113.4045	0.008	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:3:2:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6](N[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]O[6]O)(H)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(N[6]C[6])	C[6](N[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]O[6]O)(H){2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(O){1|N<2>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(N[6]C[6]){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	108.8460	0.000	1	108.8460	0.000	1	108.8460	0.000	1	108.8460	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:2:3:	3:4:4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:O[6]-2:C-3:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]O[6]C)(H)	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CHH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]O[6]C)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CHH){1|C<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]HH){1|H<1>,1|O<2>,5|C<3>}	108.3195	0.183	2	108.3195	0.034	2	108.3195	0.034	2	108.3195	0.034	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:2:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-2:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]N[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(N[6]N[6])(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]C)(N[6]C[6]H)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]N[6])(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,1|N<2>,3|C<3>}	107.5540	0.000	1	107.5540	0.000	1	107.5540	0.000	1	107.5540	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:2:	N[6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(NCH)(H)	C[6](C[6]N[6]HN)(C[6]C[6]H)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]N[6]HN)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6]){1|C<4>,3|C<3>,4|H<1>}	108.8680	0.000	1	108.8680	0.000	1	108.8680	0.000	1	108.8680	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:3:	C[6a]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)	C[6](C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C)(C[6]C[6]H)(H){2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(H){5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO){2|H<1>,5|C<3>}	108.6220	0.000	1	108.6220	0.000	1	108.6220	0.000	1	109.3512	0.356	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:3:	N[6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(NCH)(H)	C[6](C[6]N[6]HN)(C[6]C[6]H)(H)	N[6](C[6a]C[6a]N[6a])(C[6]C[6]HN)(N[6]C[6]C)	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6](C[6]N[6]HN)(C[6]C[6]H)(H){1|C<3>,1|N<3>,2|H<1>}	N[6](C[6a]C[6a]N[6a])(C[6]C[6]HN)(N[6]C[6]C){3|C<3>,4|H<1>}	109.4110	0.000	1	109.4110	0.000	1	109.4110	0.000	1	109.3512	0.356	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]C)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]C)(H){5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){2|H<1>,5|C<3>}	109.5510	0.000	1	109.5510	0.000	1	109.5743	0.369	3	109.3512	0.356	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]Cl)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CHO)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H){1|Cl<1>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]Cl)(H){5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CHO){2|H<1>,5|C<3>}	108.9790	0.000	1	108.9790	0.000	1	109.5743	0.369	3	109.3512	0.356	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]Cl)(H)	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(CHO)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H){1|Cl<1>,1|N<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]Cl)(H){5|C<3>}	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(CHO){1|H<1>,5|C<3>}	110.1930	0.000	1	110.1930	0.000	1	109.5743	0.369	3	109.3512	0.356	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:4:	C[5a]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]C)(C[6]N[6]O)(H)	C[6](C[6]C[5a]N[6]H)(N[6]C[6,6a]H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CC[6a]HH)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]C)(C[6]N[6]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[5a]N[6]H)(N[6]C[6,6a]H)(O){1|C<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1	109.7443	0.575	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]C)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]H)(H){2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]C)(H){1|C<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]HH){2|H<1>,5|C<3>}	109.4810	0.000	1	109.4810	0.000	1	109.4810	0.000	1	109.7443	0.575	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(H){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	110.5990	0.000	1	110.5990	0.000	1	110.5990	0.000	1	109.7443	0.575	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]H)(H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(H){1|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(H){1|H<1>,3|C<3>}	107.5690	0.000	1	107.5690	0.000	1	108.3698	0.602	5	109.0503	3.260	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]H)(H){1|N<3>,1|S<1>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(H){2|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){2|H<1>,3|C<3>}	108.5153	0.886	3	108.5153	0.785	3	108.3698	0.602	5	109.0503	3.260	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]O[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]H)(H){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]O[6])(H){1|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(H){1|H<1>,3|C<3>}	108.7340	0.000	1	108.7340	0.000	1	108.3698	0.602	5	109.0503	3.260	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]H)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	112.4530	0.000	1	112.4530	0.000	1	112.4530	0.000	1	109.0503	3.260	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:2:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6a]-3:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(H)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(H){2|O<2>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6]){1|O<2>,3|H<1>,6|C<3>}	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:B-3:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]B)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(BC[6a]2)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]B)(H){3|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(H){1|B<3>,1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(BC[6a]2){2|H<1>,3|C<3>}	112.2160	0.000	1	112.2160	0.000	1	112.2160	0.000	1	109.6716	2.333	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCC)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]C)(H){1|S<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(H){1|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCC){2|H<1>,3|C<3>}	109.8020	0.000	1	109.8020	0.000	1	109.1805	0.773	2	109.6716	2.333	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])(CCO)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]C)(H){2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(H){1|H<1>,6|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])(CCO){2|H<1>,5|C<3>}	108.5590	0.000	1	108.5590	0.000	1	109.1805	0.773	2	109.6716	2.333	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(H)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(H){5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O){3|H<1>,6|C<3>}	109.3280	0.000	1	109.3280	0.000	1	109.3280	0.000	1	109.6716	2.333	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]O)(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]O)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]2)(O){1|H<1>,2|C<4>,5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	108.4530	0.000	1	108.4530	0.000	1	108.4530	0.000	1	109.6716	2.333	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,2|H<1>}	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	111.2588	2.379	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCO)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|N<3>,1|O<1>,2|H<1>}	113.6890	0.000	1	113.6890	0.000	1	113.6125	0.012	2	111.2588	2.379	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|N<3>,1|O<1>,2|H<1>}	113.5360	0.000	1	113.5360	0.000	1	113.6125	0.012	2	111.2588	2.379	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S)(H){2|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(H){1|S<4>,6|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	109.6170	0.000	1	109.6170	0.000	1	109.6170	0.000	1	111.2588	2.379	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(N[6]N[6]H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CC[6a]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]C)(H){1|N<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]N[6]H)(O){1|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CC[6a]HH){1|N<3>,1|O<1>,4|C<3>}	110.5273	0.486	4	110.5273	0.236	4	110.5273	0.236	4	111.2588	2.379	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O)	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6]C)(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	111.7220	0.000	1	111.7220	0.000	1	111.7220	0.000	1	111.7220	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:2:	3:4:1:	C[6]-3:N[6]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a]){1|O<2>,2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H){1|H<1>,1|N<2>,5|C<3>}	106.6560	0.000	1	113.7865	101.688	2	113.7865	101.688	2	113.7865	101.688	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:2:	3:4:1:	C[6]-3:N[6]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a]){3|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H){1|H<1>,1|N<2>,5|C<3>}	120.9170	0.000	1	113.7865	101.688	2	113.7865	101.688	2	113.7865	101.688	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:2:	3:4:3:	N[6]-3:C[6]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6](N[6]C[6,6a]C[6a])(C[6]C[6a]N[6])(C[6a]C[6a]2)(H)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(C[6a]C[6a]2)	C[6](N[6]C[6,6a]C[6a])(C[6]C[6a]N[6])(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a]){2|H<1>,7|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(C[6a]C[6a]2){1|N<2>,3|H<1>,7|C<3>}	108.8710	0.000	1	108.8710	0.000	1	108.8710	0.000	1	108.8710	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	3:3:4:	N[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(COO)	N[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H){1|H<1>,4|C<3>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(COO){3|C<3>}	N[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH){1|H<1>,1|O<2>,7|C<3>}	108.5310	0.000	1	108.5310	0.000	1	108.5310	0.000	1	108.5310	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	3:4:4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:N-3:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]N)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(NOO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]N)(H){3|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(NOO){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,5|C<3>}	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[5a]C[5a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[5a]C[6]H)(C[6]N[6]O)(H)	C[6](C[5a]C[5a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|N<2>,1|O<1>,2|C<4>,2|N<3>}	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[5a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	110.1030	0.000	1	110.1030	0.000	1	109.8200	0.239	6	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[5a]C[5a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[5a]C[6]H)(C[6]N[6]S)(H)	C[6](C[5a]C[5a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|S<1>,1|S<2>}	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[5a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	109.9025	0.037	2	109.9025	0.001	2	109.8200	0.239	6	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[5a]C[5a]N[5a])(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[5a]C[6]H)(C[6]N[6]S)(H)	C[6](C[5a]C[5a]N[5a])(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>,1|S<1>,2|N<3>}	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|N<2>,2|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]N[6]S)(H){1|H<1>,1|N<2>,3|C<3>}	110.4310	0.000	1	110.4310	0.000	1	109.8200	0.239	6	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[5a]C[5a]O[5a])(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[5a]C[6]H)(C[6]N[6]O)(H)	C[6](C[5a]C[5a]O[5a])(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|O<2>,2|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]N[6]O)(H){1|H<1>,1|O<2>,3|C<3>}	109.5790	0.000	1	109.5790	0.000	1	109.8200	0.239	6	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[5a]C[5a]S[5a])(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[5a]C[6]H)(C[6]N[6]S)(H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|S<2>,2|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]N[6]S)(H){1|H<1>,1|S<2>,3|C<3>}	109.0020	0.000	1	109.0020	0.000	1	109.8200	0.239	6	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(CHH)(H)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	N[6](C[6]C[6]CH)(C[6]N[6]S)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CHH)(H){1|C<4>,1|N<3>,1|S<1>}	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]S)(H){1|H<1>,2|C<3>}	109.0660	0.000	1	109.0660	0.000	1	109.0660	0.000	1	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|C<4>,4|C<3>}	108.9890	0.000	1	109.3900	0.322	2	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	109.7910	0.000	1	109.3900	0.322	2	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a]N[6])(CSS)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[5a]N[6])(CSS){1|O<2>,2|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	109.0640	0.000	1	109.0640	0.000	1	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO){2|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	109.1422	0.876	5	109.1422	0.767	5	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|C<4>,4|C<3>}	108.2270	0.000	1	109.4305	2.897	2	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	110.6340	0.000	1	109.4305	2.897	2	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	109.3916	0.954	5	109.5613	0.901	6	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	110.4100	0.000	1	109.5613	0.901	6	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	109.6707	0.407	4	109.3167	0.402	6	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|S<1>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){4|C<3>}	108.5410	0.000	1	109.3167	0.402	6	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	108.6760	0.000	1	109.3167	0.402	6	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(H){6|C<3>}	107.1625	0.022	2	107.0990	0.012	3	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(H){6|C<3>}	106.9720	0.000	1	107.0990	0.012	3	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,2|C<3>,2|H<1>,2|N<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(H){1|H<1>,4|C<3>}	108.9107	0.182	3	108.5680	0.492	4	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(H){4|C<3>}	107.5400	0.000	1	108.5680	0.492	4	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	109.5363	0.431	3	109.0573	0.276	32	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|C<4>,4|C<3>}	107.8690	0.000	1	109.0573	0.276	32	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	109.0269	0.469	27	109.0573	0.276	32	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|O<2>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	109.6310	0.000	1	109.0573	0.276	32	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	109.4247	0.435	3	109.0907	0.280	24	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	109.3205	0.754	2	109.0907	0.280	24	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	108.8842	0.374	17	109.0907	0.280	24	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	110.1145	0.040	2	109.0907	0.280	24	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	108.6890	0.000	1	108.6890	0.000	1	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|N<3>,1|S<1>,2|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|H<1>,4|C<3>}	109.7910	0.000	1	109.7910	0.000	1	109.0545	0.522	87	109.1035	0.531	94	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCH)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCH){1|H<1>,4|C<3>}	109.7400	0.000	1	109.7400	0.000	1	108.8840	0.550	3	108.8840	0.550	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO){1|H<1>,4|C<3>}	108.4780	0.000	1	108.4780	0.000	1	108.8840	0.550	3	108.8840	0.550	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CCO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CCO){1|H<1>,4|C<3>}	108.4340	0.000	1	108.4340	0.000	1	108.8840	0.550	3	108.8840	0.550	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CC[6a]2H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|Cl<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO){2|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CC[6a]2H){1|C<4>,4|C<3>}	109.9060	0.000	1	110.0925	0.070	2	109.5108	0.475	4	109.5108	0.475	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CC[6a]2H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){3|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO){2|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CC[6a]2H){1|C<4>,4|C<3>}	110.2790	0.000	1	110.0925	0.070	2	109.5108	0.475	4	109.5108	0.475	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[5a]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[5a]HH){4|C<3>}	108.9150	0.000	1	108.9150	0.000	1	109.5108	0.475	4	109.5108	0.475	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]HH){4|C<3>}	108.9430	0.000	1	108.9430	0.000	1	109.5108	0.475	4	109.5108	0.475	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:2:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C-4:N[6]-2:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]N[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CC[6a]O)	N[6](C[6]C[6a]C[6]H)(CC[6a]HH)(N[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]N[6]C)(H){1|N<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CC[6a]O){1|C<4>,1|N<2>,2|C<3>}	N[6](C[6]C[6a]C[6]H)(CC[6a]HH)(N[6]N[6]){4|C<3>}	106.9080	0.000	1	106.9080	0.000	1	106.9080	0.000	1	106.9080	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	N[6](C[6]C[6a]C[6]H)2(CCC)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)2(CCC){2|H<1>,6|C<3>}	109.4550	0.000	1	109.4550	0.000	1	110.1340	0.359	8	110.6894	1.162	20	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(CCO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	110.3022	0.523	5	110.3022	0.274	5	110.1340	0.359	8	110.6894	1.162	20	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)2(CC[6a]O){2|H<1>,6|C<3>}	110.0530	0.894	2	110.0530	0.799	2	110.1340	0.359	8	110.6894	1.162	20	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(SC[6a]O)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<3>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)2(SC[6a]O){2|H<1>,6|C<3>}	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	110.6894	1.162	20	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	N[6](C[6]C[6a]C[6]H)2(C[6a]C[6a]2)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<2>,1|N<2>,3|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)2(C[6a]C[6a]2){2|H<1>,8|C<3>}	111.4470	0.000	1	111.2131	1.235	11	111.2131	1.235	11	110.6894	1.162	20	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:3:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	N[6](C[6]C[6a]C[6]H)2(C[6a]C[6a]2)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)2(C[6a]C[6a]2){4|H<1>,8|C<3>}	111.1897	1.168	10	111.2131	1.235	11	111.2131	1.235	11	110.6894	1.162	20	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	111.3290	0.000	1	111.3290	0.000	1	111.3290	0.000	1	111.3290	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:4:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CH3)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CH3){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(H){1|C<4>,1|H<1>,3|C<3>}	110.2450	0.000	1	110.2450	0.000	1	110.2450	0.000	1	110.2450	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:3:4:	4:4:3:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)	N[6](C[6]C[6a]C[6]H)2(CCO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,2|H<1>,5|C<3>}	110.7800	0.000	1	110.7800	0.000	1	110.7800	0.000	1	110.7800	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:1:	4:4:3:	4:3:4:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-3:C-4:	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]CH)(CHH)	N[6](C[6]C[5a]C[6]H)(C[6]C[6]H)(CH3)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[5a]N[6]H)(C[6]C[6]CH)(CHH){1|C<4>,4|C<3>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6]H)(CH3){1|C<4>,4|C<3>}	109.3250	0.000	1	109.3250	0.000	1	109.3250	0.000	1	109.3250	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:2:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-3:S-2:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC)	C[6](C[6]N[6]CS)(N[6]C[6]C)(O)	N[6](C[6]C[6]CS)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC){1|O<1>,2|C<4>}	C[6](C[6]N[6]CS)(N[6]C[6]C)(O){1|C<4>,1|S<2>,2|C<3>}	N[6](C[6]C[6]CS)(C[6]C[6]O)(CH3){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:2:	4:3:2:	4:3:1:	C[6]-3:C[6a]-3:N[6]-3:O-2:	C[6]-4:C[6a]-3:N[6]-2:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]H)(OC)	C[6](C[6]C[6a]N[6]O)(C[6a]C[6a]2)(N[6]N[6])	N[6](C[6]C[6a]C[6]O)(C[6]N[6]S)(H)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]H)(OC){1|N<3>,1|S<1>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]O)(C[6a]C[6a]2)(N[6]N[6]){4|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]O)(C[6]N[6]S)(H){1|H<1>,1|N<2>,3|C<3>}	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:2:	4:3:3:	3:4:3:	N[6]-3:C[6a]-3:C[6]-3:O-2:	C[6]-4:N[6]-3:C[6]-3:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6](N[6]C[6,6a]C[6a])(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(OC)	C[6](C[6]C[6a]N[6]O)(N[6]C[6,6a]Zn)(C[6]C[6]N[6])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(C[6a]C[6a]2)	C[6](N[6]C[6,6a]C[6a])(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(OC){1|Zn<4>,1|H<1>,1|N<3>,7|C<3>}	C[6](C[6]C[6a]N[6]O)(N[6]C[6,6a]Zn)(C[6]C[6]N[6]){1|H<1>,1|N<2>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(C[6a]C[6a]2){1|N<2>,1|N<3>,3|H<1>,6|C<3>}	110.5920	0.000	1	110.5920	0.000	1	110.5920	0.000	1	110.5920	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	3:4:1:	3:4:1:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)2(C[6]C[6]H)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]2N[6])(H)	N[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6a]2C[6])(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)2(C[6]C[6]H){1|O<2>,4|H<1>,6|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]2N[6])(H){1|H<1>,8|C<3>}	N[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6a]2C[6])(H){1|H<1>,7|C<3>}	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:C[6a]-3:N-3:	C[5,6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[5,6]H)(C[6a]C[6a]2)(NCH)	C[6](C[5,6]C[5,6,6a]C[5])(C[6]C[6a]N[6]N)(H)	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]N)(COO)	C[6](N[6]C[6,6a]C)(C[6]C[5,6]H)(C[6a]C[6a]2)(NCH){2|H<1>,5|C<3>}	C[6](C[5,6]C[5,6,6a]C[5])(C[6]C[6a]N[6]N)(H){1|N<3>,1|O<1>,5|C<3>}	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]N)(COO){2|H<1>,5|C<3>}	113.9280	0.000	1	113.9280	0.000	1	113.9280	0.000	1	113.9280	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	3:4:1:	3:4:4:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:P-4:	C[6](N[6]C[6,6a]P)(C[6a]C[6a]2)2(C[6]C[6]H)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]2N[6])(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(PO3)	C[6](N[6]C[6,6a]P)(C[6a]C[6a]2)2(C[6]C[6]H){4|H<1>,7|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]2N[6])(H){1|P<4>,8|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(PO3){2|H<1>,7|C<3>}	107.3055	0.743	2	107.3055	0.552	2	107.3055	0.552	2	107.3055	0.552	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	3:4:1:	4:3:1:	C[6]-3:C[6a]-3:N[6]-3:C-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]H)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(O)	N[6](C[6]C[6a]C[6]C)(C[6]C[6,6a]O)(H)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]H)(CCH){1|O<1>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(O){2|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]C)(C[6]C[6,6a]O)(H){1|O<1>,4|C<3>}	110.2690	0.000	1	110.2690	0.000	1	110.2690	0.000	1	110.2690	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	3:4:1:	4:3:4:	C[6]-3:C[6a]-3:N[6]-3:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]C)(NHH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]N)(O)	N[6](C[6]C[6a]C[6]N)(C[6]C[6,6a]O)(CC[6a]HH)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]C)(NHH){1|O<1>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]N)(O){1|C<4>,1|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]N)(C[6]C[6,6a]O)(CC[6a]HH){1|O<1>,4|C<3>}	110.0670	0.260	2	110.0670	0.068	2	110.0670	0.068	2	110.0670	0.068	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:2:1:	3:4:1:	C[5a]-3:N[6]-3:C[6]-3:C-3:	C[6]-4:O[6]-2:O-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(COO)	C[6](C[6]C[5a]N[6]C)(O[6]C[6,6a])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)(H)	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>}	C[6](C[6]C[5a]N[6]C)(O[6]C[6,6a])(O){1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)(H){1|C<4>,1|O<1>,1|O<2>,4|C<3>}	108.3560	0.000	1	108.3560	0.000	1	108.3560	0.000	1	108.3560	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:1:	C[6a]-3:C[6a]-3:N[6]-3:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[5,6]-3:C[6]-4:H-1:	C[6](C[6a]C[6a]2)2(N[6]C[5,6]H)(C[6]C[6]H)	C[6](C[6]C[6a]2N[6])(C[6]N[5,6]Re)(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]2C[6])(H)	C[6](C[6a]C[6a]2)2(N[6]C[5,6]H)(C[6]C[6]H){1|Re<6>,1|N<3>,1|S<2>,4|C<3>,4|H<1>}	C[6](C[6]C[6a]2N[6])(C[6]N[5,6]Re)(H){1|H<1>,6|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]2C[6])(H){1|H<1>,7|C<3>}	106.1210	0.000	1	106.1210	0.000	1	106.1210	0.000	1	109.4626	4.337	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:1:	C[6a]-3:C[6a]-3:N[6]-3:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-1:	C[6](C[6a]C[6a]2)2(N[6]C[6,6]O)(C[6]C[6]H)	C[6](C[6]C[6a]2N[6])(C[6]C[6,6]C)(H)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6a]2C[6])(O)	C[6](C[6a]C[6a]2)2(N[6]C[6,6]O)(C[6]C[6]H){1|C<4>,4|H<1>,6|C<3>}	C[6](C[6]C[6a]2N[6])(C[6]C[6,6]C)(H){1|O<1>,6|C<3>}	N[6](C[6,6]C[6,6]C[6])(C[6]C[6a]2C[6])(O){2|H<1>,7|C<3>}	111.0985	0.873	2	111.0985	0.763	2	111.0985	0.763	2	109.4626	4.337	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:1:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6](N[6]C[6,6a]O)(C[6a]C[6a]2)2(C[6]C[6]H)	C[6](C[6]C[6a]2N[6])(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(O)	C[6](N[6]C[6,6a]O)(C[6a]C[6a]2)2(C[6]C[6]H){5|H<1>,6|C<3>}	C[6](C[6]C[6a]2N[6])(C[6]C[6,6a]H)(H){1|O<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(O){2|H<1>,7|C<3>}	109.4975	0.252	2	109.4975	0.064	2	109.4975	0.064	2	109.4626	4.337	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[6]-3:N[6]-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)2(C[6]C[6]H)(N[6]C[6]H)	C[6](C[6]C[6a]2N[6])(C[6]C[6a]C[6])(H)	N[6](C[6]C[6a]2C[6])(C[6]C[6a]C[6])(H)	C[6](C[6a]C[6a]2)2(C[6]C[6]H)(N[6]C[6]H){4|H<1>,7|C<3>}	C[6](C[6]C[6a]2N[6])(C[6]C[6a]C[6])(H){1|C<2>,1|H<1>,7|C<3>}	N[6](C[6]C[6a]2C[6])(C[6]C[6a]C[6])(H){1|C<2>,1|H<1>,7|C<3>}	106.4520	0.000	1	106.4520	0.000	1	106.4520	0.000	1	106.4520	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:3:1:	4:3:3:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)2(C[6]C[6]H)	C[6](C[6]C[6a]2N[6])(C[6]C[6a]C[6])(H)	N[6](C[6]C[6a]2C[6])(C[6a]C[6a]2)(C[6]C[6]H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)2(C[6]C[6]H){5|H<1>,8|C<3>}	C[6](C[6]C[6a]2N[6])(C[6]C[6a]C[6])(H){9|C<3>}	N[6](C[6]C[6a]2C[6])(C[6a]C[6a]2)(C[6]C[6]H){3|H<1>,8|C<3>}	106.4160	0.495	2	106.4160	0.245	2	106.4160	0.245	2	106.4160	0.245	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:3:	4:3:2:	3:4:1:	C[6]-3:N[6]-3:C[6a]-3:C[6a]-3:	C[6]-4:C[6a]-3:N[6]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)2	C[6](C[6]C[6a]2N[6])(C[6a]C[6a]2)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)2{4|H<1>,8|C<3>}	C[6](C[6]C[6a]2N[6])(C[6a]C[6a]2)(N[6]C[6,6a]){3|H<1>,8|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(H){1|H<1>,1|N<2>,7|C<3>}	104.5830	0.000	1	104.5830	0.000	1	104.5830	0.000	1	104.5830	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:4:	3:4:1:	3:4:1:	N[6]-3:C[6a]-3:C[6]-3:C-4:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]H)(CH3)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]H)(CH3){2|H<1>,5|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H){1|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H){1|C<2>,1|H<1>,5|C<3>}	106.6490	0.112	2	106.6490	0.012	2	106.6490	0.012	2	106.6490	0.012	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:4:	4:3:1:	4:3:4:	C[6a]-3:C[6]-3:N[6]-3:C-4:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]C)(CH3)	C[6](C[6]C[6a]N[6]C)(C[6]C[6]H)(H)	N[6](C[6]C[6a]C[6]C)(C[6]C[6]H)(CH3)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]C)(CH3){3|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]C[6]H)(H){1|C<4>,4|C<3>}	N[6](C[6]C[6a]C[6]C)(C[6]C[6]H)(CH3){1|H<1>,4|C<3>}	109.4097	0.087	3	109.4097	0.008	3	109.4097	0.008	3	109.4097	0.008	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:3:4:	4:3:2:	3:4:1:	C[6]-3:N[6]-3:C[6a]-3:C-4:	C[6]-4:C[6a]-3:N[6]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CCHH)	C[6](C[6]C[6a]N[6]C)(C[6a]C[6a]2)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,6|C<3>}	C[6](C[6]C[6a]N[6]C)(C[6a]C[6a]2)(N[6]C[6,6a]){3|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H){1|N<2>,6|C<3>}	106.1700	0.000	1	106.1700	0.000	1	106.1700	0.000	1	106.1700	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[4,6]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C[6a])(N[6]C[6]S)(CCHH)(H)	C[6](C[4,6]C[4,6]C[4])(C[6a]C[6a]2)(C[6]N[6]CH)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C[6a])(N[6]C[6]S)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[4,6]C[4,6]C[4])(C[6a]C[6a]2)(C[6]N[6]CH){1|C<4>,1|O<2>,1|S<4>,2|H<1>,4|C<3>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){3|C<3>}	112.4400	0.000	1	112.4400	0.000	1	112.4400	0.000	1	112.4400	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[5,6]-3:C[6]-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]C[5,6]H)(N[6]C[6]H)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]CH)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]C[5,6]H)(N[6]C[6]H)(CH3)(H){1|O<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,2|H<1>}	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CCHH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CCHH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.0260	0.000	1	111.0260	0.000	1	111.2619	3.213	7	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[5a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[5a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.6430	0.000	1	111.6430	0.000	1	111.2619	3.213	7	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.6480	2.981	3	111.6480	8.888	3	111.2619	3.213	7	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CH3)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CH3)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	110.6700	0.000	1	110.6700	0.000	1	111.2619	3.213	7	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CHHO)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CHHO)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|N<3>}	110.5500	0.000	1	110.5500	0.000	1	111.2619	3.213	7	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[6,6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[6,6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.0330	0.485	11	114.0330	0.235	11	114.0330	0.235	11	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6]HH)(H)	C[6](N[6]C[5,6]H)(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](N[6]C[5,6]H)(C[6]N[6]CH)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,2|C<4>}	111.5750	0.000	1	111.5750	0.000	1	111.9702	1.619	5	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](N[6]C[5,6]H)(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](N[6]C[5,6]H)(C[6]N[6]CH)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,2|C<4>}	112.7850	0.254	3	112.7850	0.064	3	111.9702	1.619	5	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H)	C[6](N[6]C[4,6]H)(C[6]N[6]CH)(O)	N[6](C[6]C[4,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](N[6]C[4,6]H)(C[6]N[6]CH)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[4,6]O)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,2|C<4>}	109.9210	0.000	1	109.9210	0.000	1	111.9702	1.619	5	112.6597	2.975	24	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO){2|H<1>,3|C<3>}	109.5170	0.473	3	109.5170	0.224	3	109.5170	0.224	3	108.7335	0.721	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	N[5,6]-3:C[6]-4:C-3:	C[6](N[6]N[5,6]C)(C[6]C[6]H)(CCHH)(H)	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO)	C[6](N[6]N[5,6]C)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	108.7335	0.721	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:3:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CC[6a]HH)(H)	C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O)	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CC[6a]HH)(H){3|C<3>}	C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	108.0360	0.455	4	108.0360	0.207	4	108.0360	0.207	4	108.7335	0.721	8	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CCHH)(H)	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H){1|C<3>,3|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	111.2760	0.000	1	111.2760	0.000	1	111.1930	0.014	2	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[4]HH)(H)	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[4]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H){2|C<3>,2|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	111.1100	0.000	1	111.1100	0.000	1	111.1930	0.014	2	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[5a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[5a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,2|H<1>,4|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|N<3>,1|O<1>,2|C<4>}	115.0990	0.000	1	115.0990	0.000	1	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[5,6]C[5,5]C[5,6])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,5]C[5,6])(C[6]N[6]CH)(O){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.4650	0.000	1	114.4650	0.000	1	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.2807	0.546	4	114.0814	0.949	9	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|H<1>,1|N<3>,1|O<1>,1|S<2>}	114.2260	1.584	2	114.0814	0.949	9	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.7193	1.341	3	114.0814	0.949	9	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CH3)(H)	C[6](N[5,6]C[5,6]2)(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CCCH)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CH3)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]2)(C[6]N[6]CH)(O){1|C<3>,2|H<1>,4|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CCCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	108.2210	0.604	2	108.2210	0.365	2	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CHHO)(H)	C[6](N[5,6]C[5,6]2)(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CHHO)(H){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]2)(C[6]N[6]CH)(O){2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.8020	0.000	1	111.8020	0.000	1	113.1815	5.515	14	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.2140	0.173	3	114.4944	0.191	13	113.6941	3.979	16	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3){1|H<1>,1|N<3>,1|O<1>,1|S<2>}	115.0243	0.618	3	114.4944	0.191	13	113.6941	3.979	16	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.3874	0.228	7	114.4944	0.191	13	113.6941	3.979	16	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HS)(H)	C[6](N[6,6]C[6,6]O[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CC[6a]HS)(H){1|C<4>,1|O<1>,1|O<2>}	C[6](N[6,6]C[6,6]O[6])(C[6]N[6]CH)(O){1|C<3>,1|S<2>,3|C<4>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	112.2070	0.000	1	112.2070	0.000	1	113.6941	3.979	16	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H)	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H){1|C<3>,1|N<3>,1|O<1>}	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O){1|H<1>,2|C<3>,2|C<4>}	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>}	111.1180	0.000	1	109.2355	7.088	2	113.6941	3.979	16	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H)	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O){1|C<2>,1|C<3>,1|H<1>,3|C<4>}	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>}	107.3530	0.000	1	109.2355	7.088	2	113.6941	3.979	16	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C[6](N[6]C[3,6]C)(C[6]N[6]CH)(O)	N[6](C[6]C[3,6]O)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|O<1>,2|C<4>}	C[6](N[6]C[3,6]C)(C[6]N[6]CH)(O){1|C<3>,3|C<4>}	N[6](C[6]C[3,6]O)(C[6]C[6]CH)(CC[6a]HH){1|N<3>,1|O<1>,2|C<4>}	109.8070	0.000	1	109.8070	0.000	1	109.8070	0.000	1	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6](N[6]C[6,6]C)(C[6]C[6]H)(CSiCH)(H)	C[6](C[6]C[6,6]H)(C[6]N[6]CH)(H)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CC[6a]HH)	C[6](N[6]C[6,6]C)(C[6]C[6]H)(CSiCH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6,6]H)(C[6]N[6]CH)(H){1|C<4>,2|C<3>}	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CC[6a]HH){1|C<4>,2|C<3>,3|H<1>}	110.3865	0.327	2	110.3865	0.107	2	110.3865	0.107	2	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CCHS)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH)	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CCHS)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]N[6]CH)(O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	107.6610	0.000	1	107.6610	0.000	1	107.6610	0.000	1	112.8965	5.662	36	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(O){1|C<4>,4|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO){1|C<4>,1|N<3>,1|O<1>}	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H)	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H){3|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H){1|C<4>,4|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH){1|H<1>,2|C<3>}	108.8785	0.008	2	108.8785	0.000	2	108.6677	0.063	4	109.1872	1.397	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H)	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H){1|C<4>,4|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH){1|H<1>,2|C<3>}	108.4570	0.110	2	108.4570	0.012	2	108.6677	0.063	4	109.1872	1.397	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:3:4:	N[6]-3:C[6]-3:C-4:H-1:	N[3,6]-3:C[6]-4:O-1:	C[6]-4:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]N[3,6]O)(CC[6a]HH)(H)	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O)	N[6](C[6]C[3,6]CH)(C[6a]C[6a]2)(C[6]C[6]CH)	C[6](N[6]C[6a]C[6])(C[6]N[3,6]O)(CC[6a]HH)(H){1|H<1>,2|C<4>,3|C<3>}	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O){1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[3,6]CH)(C[6a]C[6a]2)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	109.1872	1.397	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:3:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6]-3:C[6]-4:H-1:	C[6](C[6]C[6,6a]C)(N[6]C[6]H)(CCCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCH)	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(H)	C[6](C[6]C[6,6a]C)(N[6]C[6]H)(CCCH)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCH){2|H<1>,3|C<3>}	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(H){3|C<3>}	109.8030	1.834	3	109.8030	3.364	3	109.8030	3.364	3	109.8030	3.364	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(CHO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(CHO){1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<3>}	111.1110	0.000	1	111.1110	0.000	1	111.1110	0.000	1	111.1110	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CHHI)(H)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]CH)(CCHH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CHHI)(H){3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]CH)(CCHH){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	111.0480	0.000	1	111.0480	0.000	1	111.0480	0.000	1	111.0480	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCCH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	111.0960	0.000	1	111.0960	0.000	1	110.4650	1.090	4	110.4650	1.090	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	111.2520	0.000	1	111.2520	0.000	1	110.4650	1.090	4	110.4650	1.090	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	110.5460	0.000	1	110.5460	0.000	1	110.4650	1.090	4	110.4650	1.090	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CH3)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	108.9660	0.000	1	108.9660	0.000	1	110.4650	1.090	4	110.4650	1.090	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]O[6]O)(N[6]C[6]C)(CC[6a]HO)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)	C[6](C[6]O[6]O)(N[6]C[6]C)(CC[6a]HO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	113.3620	0.000	1	113.3620	0.000	1	113.4765	0.026	2	113.4765	0.026	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]O[6]O)(N[6]C[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO)	C[6](C[6]O[6]O)(N[6]C[6]C)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	113.5910	0.000	1	113.5910	0.000	1	113.4765	0.026	2	113.4765	0.026	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:2:	4:3:2:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:N-2:	C[6]-4:C[6]-3:O-2:	C[6](C[6]O[6]N)(N[6]C[6]O)(CCCH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(NO)	N[6](C[6]C[6]CH)(C[6]C[6]O)(OC)	C[6](C[6]O[6]N)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(NO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(OC){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	110.7480	0.000	1	110.7480	0.000	1	110.7480	0.000	1	110.7480	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:2:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-2:O-2:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6])(OC)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6])(OC){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	109.5160	0.000	1	109.6825	0.055	2	109.6825	0.055	2	109.6825	0.055	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:2:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-2:O-2:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6])(OC)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6])(OC){1|C<3>,3|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|N<2>,1|O<2>,2|C<4>}	109.8490	0.000	1	109.6825	0.055	2	109.6825	0.055	2	109.6825	0.055	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:2:3:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:O[6]-2:C-3:	C[6a]-3:C[6]-4:N[6]-2:	C[6](N[6]C[6a]N[6])(C[6]O[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6])	C[6](N[6]C[6a]N[6])(C[6]O[6]C)(CC[6a]HH)(H){3|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(CCH){1|N<2>,2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]){1|O<2>,2|H<1>,4|C<3>}	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:Ge[6]-2:	C[6](N[6]C[6a]Ge[6])(C[6]C[6]H)(CC3)(H)	C[6](C[6]N[6]CH)(C[6]N[6]C)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(Ge[6]N[6])	C[6](N[6]C[6a]Ge[6])(C[6]C[6]H)(CC3)(H){1|C<4>,1|N<3>,2|C<3>}	C[6](C[6]N[6]CH)(C[6]N[6]C)(H){1|Ge<2>,2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(Ge[6]N[6]){1|H<1>,2|C<4>,4|C<3>}	112.3020	0.000	1	112.3020	0.000	1	112.3020	0.000	1	110.7640	4.731	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(CC3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(CC3)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6]){1|C<4>,3|H<1>,4|C<3>}	109.2260	0.000	1	109.2260	0.000	1	109.2260	0.000	1	110.7640	4.731	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	3:4:3:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H){1|O<1>,2|C<3>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){2|C<3>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	114.2310	0.000	1	114.2310	0.000	1	112.2795	7.617	2	112.2795	7.617	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	3:4:3:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]N[6]H)(O)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]H)	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H){1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]N[6]CH)(N[6]N[6]H)(O){2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	110.3280	0.000	1	110.3280	0.000	1	112.2795	7.617	2	112.2795	7.617	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:2:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:O[6]-2:C-3:	C[6](C[6]C[6]H)(N[6]O[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(O[6]C[6])(COO)	C[6](C[6]C[6]H)(N[6]O[6]C)(CH3)(H){1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(O[6]C[6])(COO){1|C<3>,1|C<4>,2|H<1>}	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.1060	0.072	2	113.1060	0.005	2	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	112.4310	0.000	1	112.4310	0.000	1	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<3>,1|N<3>,1|O<1>}	112.2630	0.547	2	112.0333	0.961	8	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.9567	1.121	6	112.0333	0.961	8	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.7735	0.040	2	113.7735	0.002	2	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.1827	0.449	3	113.0242	0.234	4	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|N<3>,1|O<1>,2|H<1>}	112.5490	0.000	1	113.0242	0.234	4	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.7930	0.000	1	113.7930	0.000	1	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]2H)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]2H)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.7445	0.465	2	111.7445	0.216	2	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.1240	0.704	2	113.1240	0.496	2	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.5490	0.000	1	113.5490	0.000	1	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.0033	0.407	3	111.5883	1.479	4	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){2|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	113.3430	0.000	1	111.5883	1.479	4	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(N[6]C[6]N)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]N)(O){1|C<3>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|N<3>,1|O<1>,2|H<1>}	114.6990	0.000	1	114.6990	0.000	1	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CHHO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.5420	0.000	1	113.3345	0.086	2	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CHHO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|N<3>,1|O<1>,2|H<1>}	113.1270	0.000	1	113.3345	0.086	2	112.6451	1.142	30	112.6451	1.142	30	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:2:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:O-2:	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]O)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(OC)	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C[6](C[6]N[6]CH)(N[6]C[6]O)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(OC){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	112.0200	0.000	1	112.0200	0.000	1	112.0200	0.000	1	112.0200	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[6a]2H)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCC)	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[6a]2H)(H){1|C<3>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCC){1|C<3>,2|H<1>}	110.2300	0.000	1	110.2300	0.000	1	110.2300	0.000	1	110.2374	0.492	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:S[6]-3:C-3:	C[6](C[6]C[6]H)(N[6]S[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(S[6]C[6]O)(COO)	C[6](C[6]C[6]H)(N[6]S[6]C)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<3>,1|S<3>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]C[6]O)(COO){1|C<3>,3|H<1>}	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	110.2374	0.492	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|H<1>,1|N<3>,1|O<1>}	109.3240	0.000	1	109.3240	0.000	1	109.8867	0.238	3	110.2374	0.492	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|H<1>,1|N<3>,1|O<1>}	110.1950	0.000	1	110.1950	0.000	1	109.8867	0.238	3	110.2374	0.492	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|H<1>,1|N<3>,1|O<1>}	110.1410	0.000	1	110.1410	0.000	1	109.8867	0.238	3	110.2374	0.492	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CB[5]CH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CC[6a]HH)	C[6](C[6]C[6]H)(N[6]C[6]C)(CB[5]CH)(H){1|C<3>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<4>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(CC[6a]HH){1|H<1>,2|C<3>}	109.6290	0.055	2	109.6290	0.003	2	110.9893	1.267	6	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,2|H<1>}	111.6695	0.510	4	111.6695	0.260	4	110.9893	1.267	6	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<4>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|C<3>,1|N<3>,1|O<1>}	111.9530	0.000	1	113.1540	2.885	2	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	114.3550	0.000	1	113.1540	2.885	2	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|N<3>,2|O<1>}	112.4860	0.091	2	112.2987	0.109	3	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.9240	0.000	1	112.2987	0.109	3	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCOO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCOO)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.9840	0.000	1	111.9840	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5]HH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|O<2>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	113.2900	0.000	1	113.2900	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5a]HH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|O<2>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	113.6250	0.000	1	113.6250	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.4135	0.892	2	113.4135	0.795	2	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[5a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[5a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[5a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.2690	0.000	1	113.2690	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]CH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|N<3>,2|O<1>}	112.9237	1.029	3	112.9237	1.059	3	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<4>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<3>,1|N<3>,1|O<1>}	113.9870	0.000	1	114.2998	0.404	11	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.4041	0.657	9	114.2998	0.404	11	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|O<2>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	113.6740	0.000	1	114.2998	0.404	11	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	114.5290	0.000	1	114.5290	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	112.3255	0.087	2	112.3255	0.008	2	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]N[6]H)(O)	N[6](C[6]C[6]CH)(C[6]N[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]N[6]H)(O){1|C<3>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(CCHH){1|C<4>,1|N<3>,1|O<1>}	111.8940	0.000	1	111.8940	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CClHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CClHH)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	115.5250	0.194	3	115.5250	0.038	3	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(N[6]N[6]C)(O)	N[6](C[6]C[6]CH)(C[6]N[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(H){1|C<3>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]N[6]C)(O){1|C<3>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>}	109.2640	0.000	1	108.8470	0.348	2	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(N[6]N[6]C)(O)	N[6](C[6]C[6]CH)(C[6]N[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]N[6]C)(O){1|C<3>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>}	108.4300	0.000	1	108.8470	0.348	2	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CHHO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.0880	0.000	1	113.0880	0.000	1	113.3343	2.551	35	112.9911	3.031	41	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]H)(N[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)2(COO)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCHH)(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)2(COO){1|C<3>,3|H<1>}	110.5930	0.000	1	110.5930	0.000	1	110.5930	0.000	1	111.8900	2.274	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	C[6](C[6]C[6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|C<3>,3|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(O){1|C<3>,1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<3>,1|O<1>,1|O<2>}	110.9100	0.000	1	110.9100	0.000	1	110.9100	0.000	1	111.8900	2.274	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|N<3>,1|O<1>,2|H<1>}	113.3920	1.189	2	113.3920	1.415	2	112.6490	2.363	3	111.8900	2.274	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<3>,1|O<1>,2|H<1>}	111.1630	0.000	1	111.1630	0.000	1	112.6490	2.363	3	111.8900	2.274	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:2:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-2:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]N[6]N)(CN)	N[6](C[6]C[6]CH)(C[6]N[6]C)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H){1|C<4>,1|N<2>,1|N<3>}	C[6](C[6]N[6]CH)(C[6]N[6]N)(CN){1|C<3>,1|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]C)(H){1|C<2>,1|C<3>}	107.9700	0.000	1	107.9700	0.000	1	107.9700	0.000	1	107.9700	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(CC[5]HH)(H)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	N[6](C[6]C[6]CH)(C[6]N[6]O)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CC[5]HH)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(H){1|H<1>,2|C<3>}	109.2490	0.000	1	109.2490	0.000	1	109.2430	0.509	5	109.2430	0.509	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]N[6]C)(CCO)	N[6](C[6]C[6]CH)(C[6]N[6]O)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]N[6]C)(CCO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(H){1|H<1>,2|C<3>}	109.6660	0.000	1	109.6660	0.000	1	109.2430	0.509	5	109.2430	0.509	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	N[6](C[6]C[6]CH)(C[6]N[6]S)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,1|S<1>}	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]S)(H){1|H<1>,2|C<3>}	109.6405	0.203	2	109.1000	0.897	3	109.2430	0.509	5	109.2430	0.509	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	N[6](C[6]C[6]CH)(C[6]N[6]S)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,1|S<1>}	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]N[6]S)(H){3|C<3>}	108.0190	0.000	1	109.1000	0.897	3	109.2430	0.509	5	109.2430	0.509	5	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	111.2170	0.000	1	111.2170	0.000	1	111.2170	0.000	1	111.2170	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:4:	4:3:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:N[6]-3:C-3:	C[6](C[6]C[6]C)(N[6]N[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(CH3)	N[6](C[6]C[6]CH)(N[6]C[6]H)(CNO)	C[6](C[6]C[6]C)(N[6]N[6]C)(CH3)(H){1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[6](C[6]C[6]CH)(N[6]C[6]H)(CNO){1|C<3>,1|H<1>,2|C<4>}	109.2280	0.000	1	109.2280	0.000	1	109.2280	0.000	1	109.2280	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:3:4:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-3:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]C)(CH3)	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H){1|C<4>,2|C<3>}	C[6](C[6]N[6]CH)(C[6]C[6]C)(CH3){1|C<3>,1|H<1>,1|S<4>}	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	111.9450	0.000	1	111.9450	0.000	1	111.9450	0.000	1	111.9450	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:1:	4:4:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]O)(N[6]C[6]C)(CCHO)(H)	C[6](C[6]C[6]MoH)(C[6]N[6]CH)(O)	N[6](C[6]C[6]MoH)(C[6]C[6]CH)(COO)	C[6](C[6]C[6]O)(N[6]C[6]C)(CCHO)(H){1|Mo<8>,1|C<4>,2|H<1>}	C[6](C[6]C[6]MoH)(C[6]N[6]CH)(O){1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]MoH)(C[6]C[6]CH)(COO){1|C<4>,1|H<1>,1|O<1>}	113.3080	0.000	1	113.3080	0.000	1	113.3080	0.000	1	113.3080	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:O-2:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[6a]HH)(OH)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CO)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CO)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[6a]HH)(OH){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CO)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]CO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	112.2960	0.000	1	112.2960	0.000	1	112.2960	0.000	1	111.6745	0.773	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:S-2:	N[6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(SC)	C[6](N[6]C[5,6]H)(C[6]N[6]CS)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CS)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(SC){1|C<4>,1|H<1>,1|O<1>}	C[6](N[6]C[5,6]H)(C[6]N[6]CS)(O){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	N[6](C[6]C[5,6]O)(C[6]C[6]CS)(H){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	111.6745	0.773	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:S-2:	N[5,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[5a]HH)(SC[6a])	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CS)(O)	N[6](C[6]C[5,6]O)(C[6]C[6]CS)(CC[6a]HH)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(CC[5a]HH)(SC[6a]){1|O<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CS)(O){1|C<3>,2|H<1>,4|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]CS)(CC[6a]HH){1|N<3>,1|O<1>,2|C<4>}	114.5070	0.000	1	114.5070	0.000	1	114.5070	0.000	1	114.5070	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:O-2:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HS)(OC)	C[6](C[6]N[6]CO)(N[6]C[6]C)(O)	N[6](C[6]C[6]CO)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CC[5a]HS)(OC){1|O<1>,2|C<4>}	C[6](C[6]N[6]CO)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	N[6](C[6]C[6]CO)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:O-2:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(OH)	C[6](C[6]N[6]CO)(N[6]C[6]C)(O)	N[6](C[6]C[6]CO)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(OH){1|O<1>,2|C<4>}	C[6](C[6]N[6]CO)(N[6]C[6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CO)(C[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.2400	0.658	3	113.2400	0.433	3	113.2400	0.433	3	113.4977	0.824	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:S-2:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(SC)	C[6](C[6]N[6]CS)(N[6]C[6]H)(O)	N[6](C[6]C[6]CS)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(SC){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CS)(N[6]C[6]H)(O){1|C<3>,1|O<2>,2|C<4>}	N[6](C[6]C[6]CS)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|O<2>}	112.4250	0.000	1	112.4250	0.000	1	113.7553	1.428	3	113.4977	0.824	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:S-2:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(SS)	C[6](C[6]N[6]CS)(N[6]C[6]C)(O)	N[6](C[6]C[6]CS)(C[6]C[6]O)(CH3)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(SS){1|O<1>,2|C<4>}	C[6](C[6]N[6]CS)(N[6]C[6]C)(O){1|C<3>,1|S<2>,2|C<4>}	N[6](C[6]C[6]CS)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<2>}	114.4205	0.448	2	114.4205	0.200	2	113.7553	1.428	3	113.4977	0.824	6	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:2:	4:3:3:	4:3:4:	C[6]-3:N[6]-3:C-4:O-2:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(CF3)(OH)	C[6](C[6]N[6]CO)(C[6]C[6]H)(COO)	N[6](C[6]C[6]CO)(C[6]C[6]N)(CCHH)	C[6](C[6]C[6]C)(N[6]C[6]C)(CF3)(OH){1|C<3>,1|H<1>,1|N<3>}	C[6](C[6]N[6]CO)(C[6]C[6]H)(COO){1|C<4>,2|C<3>}	N[6](C[6]C[6]CO)(C[6]C[6]N)(CCHH){3|C<3>}	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:3:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:C-3:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO)	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO){3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H){2|H<1>,3|C<3>}	108.4038	0.436	4	108.4038	0.190	4	108.4038	0.190	4	108.4038	0.190	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:C-4:	C[6,6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6,6]H)(CH3)2	C[6](C[6,6]C[6,6,6a]C[6])(C[6]N[6]CC)(H)	N[6](C[6,6a]C[6,6,6a]C[6a])(C[6]C[6]CC)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6,6]H)(CH3)2{3|C<3>}	C[6](C[6,6]C[6,6,6a]C[6])(C[6]N[6]CC)(H){1|H<1>,1|N<2>,3|C<3>}	N[6](C[6,6a]C[6,6,6a]C[6a])(C[6]C[6]CC)(H){1|C<2>,1|H<1>,3|C<3>}	110.5270	0.000	1	110.5270	0.000	1	110.5270	0.000	1	109.2080	3.480	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:C-4:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)2	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H){2|H<1>,3|C<3>}	107.8890	0.000	1	107.8890	0.000	1	107.8890	0.000	1	109.2080	3.480	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CH3)2	C[6](C[6]N[6]CC)(O[6]C[6])(O)	N[6](C[6]C[6]CC)(C[6]C[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CH3)2{1|C<4>,1|O<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	110.1030	0.000	1	110.1030	0.000	1	110.8580	1.140	2	111.0245	0.476	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CH3)2	C[6](C[6]N[6]CC)(O[6]C[6])(O)	N[6](C[6]C[6]CC)(C[6]C[6]S)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CH3)2{1|C<4>,1|S<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	111.6130	0.000	1	111.6130	0.000	1	110.8580	1.140	2	111.0245	0.476	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:O[6]-2:S-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]S)(N[6]C[6]H)(CH3)2	C[6](C[6]N[6]CC)(O[6]C[6])(S)	N[6](C[6]C[6]CC)(C[6]C[6]S)(H)	C[6](C[6]O[6]S)(N[6]C[6]H)(CH3)2{1|C<4>,1|S<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(S){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|O<2>,1|S<1>}	111.1910	0.421	2	111.1910	0.178	2	111.1910	0.178	2	111.0245	0.476	4	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]H)(N[6]C[6]H)(CH3)2	C[6](C[6]N[6]CC)(C[6]N[6]C)(H)	N[6](C[6]C[6]CC)(C[6]N[6]S)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CH3)2{1|C<4>,1|N<3>,1|S<1>}	C[6](C[6]N[6]CC)(C[6]N[6]C)(H){1|H<1>,2|C<3>}	N[6](C[6]C[6]CC)(C[6]N[6]S)(H){1|H<1>,2|C<3>}	107.6082	0.660	18	107.6082	0.436	18	107.6082	0.436	18	107.8309	1.355	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)2	C[6](C[6]N[6]CC)(N[6]C[6]H)(O)	N[6](C[6]C[6]CC)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CC)(N[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]CC)(C[6]C[6]O)(H){1|N<3>,1|O<1>,2|C<4>}	111.8410	0.000	1	111.8410	0.000	1	111.8410	0.000	1	107.8309	1.355	19	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(CCHH)	C[6](C[6]N[6]CC)(N[6]C[6]C)(O)	N[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]HH)(CCHH){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]N[6]CC)(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH){1|N<3>,2|O<1>}	113.7820	0.000	1	113.7820	0.000	1	113.7820	0.000	1	113.7820	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:3:4:4:	4:3:1:	4:4:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]H)(N[6]C[6]O)(CH3)2	C[6](C[6]N[6]CC)(C[6]C[6]C)(H)	N[6](C[6]C[6]CC)2(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CH3)2{1|C<2>,3|C<4>}	C[6](C[6]N[6]CC)(C[6]C[6]C)(H){1|C<4>,1|O<1>,2|H<1>}	N[6](C[6]C[6]CC)2(O){1|C<3>,3|H<1>}	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:4:3:1:	3:4:2:	4:2:1:	C[6]-3:C[5]-4:N[6]-3:H-1:	N[6,6]-3:C[6]-4:N-2:	C[6]-4:N[6]-2:H-1:	C[6](C[6]N[6,6]N)(C[5]C[5]2H)(N[6]N[6]H)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5]N[6]H)(NC[6a])	N[6](C[6]C[5]C[6]H)(N[6]C[6,6])(H)	C[6](C[6]N[6,6]N)(C[5]C[5]2H)(N[6]N[6]H)(H){2|C<3>,2|C<4>,4|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]C[5]N[6]H)(NC[6a]){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[6]C[5]C[6]H)(N[6]C[6,6])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	105.9580	0.000	1	105.9580	0.000	1	105.9580	0.000	1	105.9580	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:4:3:1:	4:3:1:	4:3:4:	N[6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	Si[6]-4:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]Si[6])(C[6]C[6]N[6]H)(C[6]C[6]H)(H)	C[6](C[6]C[6]N[6]H)(C[6]N[6]H)(H)	N[6](Si[6]N[6]ClH)(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](N[6]C[6a]Si[6])(C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|Cl<1>,1|Si<4>,1|N<3>,3|H<1>,4|C<3>}	C[6](C[6]C[6]N[6]H)(C[6]N[6]H)(H){1|Si<4>,1|H<1>,1|N<3>,3|C<3>}	N[6](Si[6]N[6]ClH)(C[6a]C[6a]2)(C[6]C[6]2H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	112.3790	0.000	1	112.3790	0.000	1	112.3790	0.000	1	112.6655	0.164	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:4:3:1:	4:3:1:	4:3:4:	N[6]-3:P-4:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:Si-4:	C[6](N[6]C[6]Si)(PC[6a]2Fe)(C[6]C[6]H)(H)	C[6](C[6]N[6]HP)(C[6]C[6]N)(H)	N[6](C[6]C[6]HP)(C[6]C[6]H)(SiFeCC)	C[6](N[6]C[6]Si)(PC[6a]2Fe)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[6](C[6]N[6]HP)(C[6]C[6]N)(H){1|Si<4>,1|C<3>,1|H<1>}	N[6](C[6]C[6]HP)(C[6]C[6]H)(SiFeCC){1|C<3>,2|H<1>}	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	112.6655	0.164	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	3:4:3:1:	4:3:2:	4:3:4:	C[6]-3:C[5]-4:N[6]-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6a]N[6])(C[5]C[5]2Mn)(N[6]C[6]C)(H)	C[6](C[6]C[5]N[6]H)(C[6a]C[6a]2)(N[6]N[6])	N[6](C[6]C[5]C[6]H)(C[6]C[6a]N[6])(CCHH)	C[6](C[6]C[6a]N[6])(C[5]C[5]2Mn)(N[6]C[6]C)(H){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[5]N[6]H)(C[6a]C[6a]2)(N[6]N[6]){1|Mn<8>,2|H<1>,3|C<3>,3|C<4>}	N[6](C[6]C[5]C[6]H)(C[6]C[6a]N[6])(CCHH){1|Mn<8>,1|N<2>,2|C<4>,3|C<3>}	105.6730	0.000	1	105.6730	0.000	1	105.6730	0.000	1	105.6730	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:2:1:	4:3:4:	C-4:C[6]-3:N[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:C-4:	C[6](CC[6a]ClH)(C[6]O[6]O)(N[6]C[6]C)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]2H)	C[6](CC[6a]ClH)(C[6]O[6]O)(N[6]C[6]C)(H){1|C<3>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<3>,1|C<4>,1|O<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]2H){1|O<2>,2|O<1>}	111.2100	0.000	1	111.2100	0.000	1	111.2100	0.000	1	111.2100	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:2:3:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:N[6]-2:C-3:	C[6](C[6]C[6]2H)(C[6]N[6]O)(N[6]N[6]C)(H)	C[6](C[6]C[6]N[6]H)(N[6]C[6]H)(O)	N[6](C[6]C[6]2H)(N[6]C[6])(CCO)	C[6](C[6]C[6]2H)(C[6]N[6]O)(N[6]N[6]C)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]N[6]H)(N[6]C[6]H)(O){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[6](C[6]C[6]2H)(N[6]C[6])(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	108.8080	0.000	1	108.8080	0.000	1	108.8080	0.000	1	108.8080	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:1:	C-4:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](CC[5,5]HH)(C[6]N[6]O)(N[6]C[6]H)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](CC[5,5]HH)(C[6]N[6]O)(N[6]C[6]H)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.4665	0.165	2	113.4665	0.027	2	113.4665	0.027	2	113.4665	0.027	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:4:	C[4]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[4]C[4]2C)(C[6]C[6]H)(N[6]C[6]C)(H)	C[6](C[6]C[4]N[6]H)(C[6]C[6]H)(H)	N[6](C[6]C[4]C[6]H)(C[6]C[6]O)(CH3)	C[6](C[4]C[4]2C)(C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[6]C[4]N[6]H)(C[6]C[6]H)(H){1|H<1>,3|C<3>,3|C<4>}	N[6](C[6]C[4]C[6]H)(C[6]C[6]O)(CH3){2|C<4>,2|H<1>,3|C<3>}	108.0420	0.000	1	108.0420	0.000	1	108.0420	0.000	1	107.9727	0.005	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:3:1:	4:3:4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6]C)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H)	N[6](C[6]C[6]2H)(C[6]C[6]O)(CH3)	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6]C)(H){1|C<3>,1|N<3>,2|O<1>,3|C<4>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6]2H)(C[6]C[6]O)(CH3){1|C<4>,3|C<3>,3|H<1>}	107.9380	0.047	2	107.9380	0.002	2	107.9380	0.002	2	107.9727	0.005	3	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:1:	4:4:1:	4:4:3:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]O)(N[6]C[6]C)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(COO)	C[6](C[6]C[6]2H)(C[6]C[6]O)(N[6]C[6]C)(H){1|C<3>,3|C<4>,7|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(O){1|C<3>,2|H<1>,4|C<4>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)(COO){1|O<1>,2|H<1>,4|C<4>}	110.0950	0.000	2	110.0950	0.000	2	110.0950	0.000	2	110.0950	0.000	2	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP2	C[6]	C[6]	N[6]	4:3:3:4:	4:3:1:	4:3:4:	C[6]-4:C[6]-3:N[6]-3:C-4:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6]C)(CH3)	C[6](C[6]C[6]N[6]C)(C[6]C[6]H)(H)	N[6](C[6]C[6]2C)(C[6]C[6]O)(CH3)	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<1>}	C[6](C[6]C[6]N[6]C)(C[6]C[6]H)(H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6]2C)(C[6]C[6]O)(CH3){1|C<4>,3|C<3>,3|H<1>}	106.3930	0.000	1	106.3930	0.000	1	106.3930	0.000	1	106.3930	0.000	1	111.3955	7.729	621	111.3014	8.262	787
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[4x6]	3:4:3:1:	4:4:1:	4:4:4:	N[4x6]-3:C[6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:O-1:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[3x6](N[4x6]C[3x6]C[6,6])(C[6]C[5a,6]HH)(C[6,6]C[3x6]O)(H)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(O)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH)	C[3x6](N[4x6]C[3x6]C[6,6])(C[6]C[5a,6]HH)(C[6,6]C[3x6]O)(H){2|C<4>,3|C<3>,3|H<1>}	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(O){2|C<3>,2|C<4>,4|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	109.2027	0.139	3	109.2027	0.019	3	109.0815	0.072	4	109.0815	0.072	4	109.0815	0.072	4	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[4x6]	3:4:3:1:	4:4:1:	4:4:4:	N[4x6]-3:C[6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:O-1:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[3x6](N[4x6]C[3x6]C[6,6])(C[6]C[5a,6]HH)(C[6,6]C[3x6]O)(H)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(O)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)	C[3x6](N[4x6]C[3x6]C[6,6])(C[6]C[5a,6]HH)(C[6,6]C[3x6]O)(H){1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(O){2|C<3>,2|C<4>,4|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	108.7180	0.000	1	108.7180	0.000	1	109.0815	0.072	4	109.0815	0.072	4	109.0815	0.072	4	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	3:3:4:1:	4:3:3:	3:4:2:	C[6,6]-3:N[6,6]-3:C[6,6]-4:H-1:	C[3x6]-4:C[6,6]-3:C[6a]-3:	C[6a]-3:C[3x6]-4:O[6,6]-2:	C[3x6](C[6,6]C[6,6]C[6a])(N[6,6]O[6,6]C[6a])(C[6,6]C[6,6]HH)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(C[6a]C[6a]2)	N[6,6](C[6a]C[6a]N[6a])(C[3x6]C[6,6]2H)(O[6,6]C[3x6])	C[3x6](C[6,6]C[6,6]C[6a])(N[6,6]O[6,6]C[6a])(C[6,6]C[6,6]HH)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	N[6,6](C[6a]C[6a]N[6a])(C[3x6]C[6,6]2H)(O[6,6]C[3x6]){1|C<4>,4|C<3>,4|H<1>}	108.7460	0.107	4	108.7460	0.012	4	108.7460	0.012	4	108.7460	0.012	4	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	3:4:3:1:	4:3:1:	5:4:2:	N[6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[3x6]-4:O[6,6]-2:	C[3x6](N[6,6]C[3x3,4,3x5,14x6]O[6,6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[3x6]C[6,6]2H)(O[6,6]C[3x6])	C[3x6](N[6,6]C[3x3,4,3x5,14x6]O[6,6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<4>,3|H<1>,4|B<6>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<4>,1|C<5>,1|O<2>,3|H<1>}	N[6,6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[3x6]C[6,6]2H)(O[6,6]C[3x6]){1|C<3>,1|C<4>,1|C<5>,5|B<6>,8|H<1>}	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	3:4:3:1:	4:3:3:	4:4:3:	N[6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C[6,6]-4:C[3x6]-4:C[6a]-3:	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]N)(CC[6a]H)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(C[6a]C[6a]2)	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]N)(CC[6a]H){1|C<3>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	107.7580	0.081	2	107.7580	0.006	2	107.8137	0.013	3	107.8137	0.013	3	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	3:4:3:1:	4:3:3:	4:4:3:	N[6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C[6,6]-4:C[3x6]-4:C[6a]-3:	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(CC[6a]H)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(C[6a]C[6a]2)	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(CC[6a]H){1|C<3>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	107.9250	0.000	1	107.9250	0.000	1	107.8137	0.013	3	107.8137	0.013	3	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	3:4:3:4:	4:3:1:	5:4:2:	N[6,6]-3:C[6,6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[3x6]-4:O[6,6]-2:	C[3x6](N[6,6]C[3x3,4,3x5,14x6]O[6,6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CH3)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[3x6]C[6,6]2C)(O[6,6]C[3x6])	C[3x6](N[6,6]C[3x3,4,3x5,14x6]O[6,6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CH3){1|C<4>,3|H<1>,4|B<6>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){1|C<5>,1|O<2>,2|C<4>,2|H<1>}	N[6,6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[3x6]C[6,6]2C)(O[6,6]C[3x6]){1|C<3>,1|C<5>,2|C<4>,5|B<6>,7|H<1>}	107.8460	0.277	3	107.8460	0.077	3	107.8460	0.077	3	107.8460	0.077	3	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:2:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CNO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H){1|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CNO){1|C<3>,1|C<4>,4|H<1>}	106.7750	0.223	3	106.7750	0.050	3	106.9780	0.198	4	106.9780	0.198	4	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:2:3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]O[6,6]C)(H){1|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO){1|C<3>,1|C<4>,4|H<1>}	107.5870	0.000	1	107.5870	0.000	1	106.9780	0.198	4	106.9780	0.198	4	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:3:	C[5,6,6]-4:N[6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]C[5,6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[6a]H)(C[6a]C[6a]2)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[6,6](C[3x6]C[5,6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|H<1>,2|C<3>,3|C<4>}	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	108.0620	0.000	1	108.0620	0.000	1	108.0620	0.000	1	108.0620	0.000	1	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:S-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]N[5])(H)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H){1|N<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]N[5])(H){1|C<3>,1|S<4>,3|C<4>,3|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	107.7850	0.000	1	107.7850	0.000	1	107.7850	0.000	1	108.1110	0.213	2	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[3x6]-4:S-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(H){1|S<4>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	108.4370	0.000	1	108.4370	0.000	1	108.4370	0.000	1	108.1110	0.213	2	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:3:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C[6,6]-4:C[3x6]-4:C-4:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(CC[6a]H)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(CC[6a]HH)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(CC[6a]H){3|C<4>,3|H<1>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(CC[6a]HH){1|C<4>,3|H<1>,4|C<3>}	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:3:4:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C[3x6]-4:C[6,6]-4:C-4:	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CCHH)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]H)(CCHH){1|C<3>,1|H<1>,4|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH){1|H<1>,2|C<3>,3|C<4>}	105.1160	0.000	1	105.1160	0.000	1	105.1160	0.000	1	105.1160	0.000	1	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:1:	4:4:3:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:C-4:	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCH)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCH){1|H<1>,2|C<3>,3|C<4>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH){1|H<1>,2|C<4>,3|C<3>}	107.8310	0.000	1	107.8310	0.000	1	107.8310	0.000	1	107.8310	0.000	1	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:4:	4:3:1:	4:4:4:	C[5,6,6]-4:C[6,6]-3:N[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-4:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(CF3)	C[6,6](C[3x6]C[5,6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]CH)(CH3)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(CF3){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){1|C<3>,2|H<1>,3|C<4>}	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	106.5493	0.542	4	106.5493	0.293	4	106.6338	0.256	5	106.8847	0.582	6	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:4:	4:3:1:	4:4:4:	C[5,6,6]-4:C[6,6]-3:N[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-4:C-4:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(CF3)	C[6,6](C[3x6]C[5,6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]C[6a]H)(CH3)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(CF3){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){1|C<3>,2|H<1>,3|C<4>}	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]C[6a]H)(CH3){1|C<4>,3|H<1>,4|C<3>}	106.9720	0.000	1	106.9720	0.000	1	106.6338	0.256	5	106.8847	0.582	6	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:4:	4:3:1:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:C-4:	C[3x6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[3x6]-4:C-4:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(CF3)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CH3)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(CF3){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]H)(H){1|C<2>,2|H<1>,3|C<4>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CH3){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	108.1390	0.000	1	108.1390	0.000	1	108.1390	0.000	1	106.8847	0.582	6	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:3:4:	4:3:3:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:C-4:	C[3x6]-4:C[6]-3:C[6]-3:	C[3x6]-4:C[6]-4:C[6]-4:	C[3x6](C[6,6]C[6]2H)(C[6,6]C[6]2)(N[6,6]C[6]2)(CCHH)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6]C[6]H)2	N[6,6](C[3x6]C[6,6]2C)(C[6]C[6]HH)2	C[3x6](C[6,6]C[6]2H)(C[6,6]C[6]2)(N[6,6]C[6]2)(CCHH){1|C<3>,1|O<2>,2|C<4>,9|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6]C[6]H)2{4|C<4>,4|H<1>}	N[6,6](C[3x6]C[6,6]2C)(C[6]C[6]HH)2{2|C<3>,2|C<4>,4|H<1>}	108.3980	0.000	1	108.3980	0.000	1	108.3980	0.000	1	108.3980	0.000	1	107.7000	1.041	28	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[3x6]	C[6]	N[4x6]	3:4:3:1:	3:4:1:	4:4:4:	N[4x6]-3:C[6,6]-4:C[6]-3:H-1:	C[5a,6]-3:C[3x6]-4:O-1:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[3x6](N[4x6]C[3x6]C[6,6])(C[6,6]C[3x6]CH)(C[6]C[5a,6]O)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[6,6]N[4x6]H)(O)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)	C[3x6](N[4x6]C[3x6]C[6,6])(C[6,6]C[3x6]CH)(C[6]C[5a,6]O)(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[6,6]N[4x6]H)(O){1|H<1>,1|N<3>,2|C<3>,4|C<4>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[4x6]	C[6,6]	N[3x6]	4:3:3:4:	4:3:1:	4:4:4:	C[6,6]-4:N[3x6]-3:C[6,6]-3:C[6]-4:	C[4x6]-4:N[6,6]-3:O-1:	C[4x6]-4:C[6,6]-4:C[6]-4:	C[4x6](C[6,6]C[5,6,6]HH)(N[3x6]C[6,6]C[6])(C[6,6]N[6,6]O)(C[6]C[6]HH)	C[6,6](C[4x6]C[6,6]N[3x6]C[6])(N[6,6]C[5,3x6]H)(O)	N[3x6](C[4x6]C[6,6]2C[6])(C[6,6]C[5,3x6]HH)(C[6]C[6]HH)	C[4x6](C[6,6]C[5,6,6]HH)(N[3x6]C[6,6]C[6])(C[6,6]N[6,6]O)(C[6]C[6]HH){3|C<4>,8|H<1>}	C[6,6](C[4x6]C[6,6]N[3x6]C[6])(N[6,6]C[5,3x6]H)(O){4|H<1>,5|C<4>}	N[3x6](C[4x6]C[6,6]2C[6])(C[6,6]C[5,3x6]HH)(C[6]C[6]HH){1|N<3>,1|O<1>,3|C<4>,6|H<1>}	106.7970	0.000	2	106.7970	0.000	2	106.7970	0.000	2	106.7970	0.000	2	106.7970	0.000	2	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[3x6]	N[6]	3:4:3:1:	4:4:3:	4:4:4:	C[3x6]-3:C[6]-4:N[6]-3:H-1:	C[3x6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[3x6]C[3x6]C[6])(C[6]C[6,6a]HH)(N[6]C[6]C)(H)	C[3x6](C[3x6]C[6,6a]C[6]2)(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)	C[6,6](C[3x6]C[3x6]C[6])(C[6]C[6,6a]HH)(N[6]C[6]C)(H){1|C<4>,3|H<1>,4|C<3>}	C[3x6](C[3x6]C[6,6a]C[6]2)(C[6,6]C[6]N[6]H)(C[6]C[6]H){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,4|H<1>}	111.9770	0.000	1	111.9770	0.000	1	111.9770	0.000	1	110.1560	6.632	2	110.1560	6.632	2	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[3x6]	N[6]	3:4:3:1:	4:4:3:	4:4:4:	C[3x6]-3:C[6]-4:N[6]-3:H-1:	C[5,3x6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[3x6]C[5,3x6]C[6])(C[6]C[6,6a]HH)(N[6]C[6]C)(H)	C[3x6](C[5,3x6]C[5,6,6a]C[5,6]C[6])(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)	C[6,6](C[3x6]C[5,3x6]C[6])(C[6]C[6,6a]HH)(N[6]C[6]C)(H){2|C<4>,3|C<3>,3|H<1>}	C[3x6](C[5,3x6]C[5,6,6a]C[5,6]C[6])(C[6,6]C[6]N[6]H)(C[6]C[6]H){1|O<2>,2|C<4>,3|C<3>,6|H<1>}	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,4|H<1>}	108.3350	0.000	1	108.3350	0.000	1	108.3350	0.000	1	110.1560	6.632	2	110.1560	6.632	2	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	3:3:1:1:	4:4:1:	4:4:4:	C[6,6]-3:N[3x6]-3:H-1:H-1:	C[6,6]-4:N[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6,6](C[6,6]N[3x6]H)(N[3x6]C[6,6]2)(H)2	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2H)(H)	N[3x6](C[6,6]C[6,6]HH)3	C[6,6](C[6,6]N[3x6]H)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>}	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2H)(H){2|C<4>,4|H<1>}	N[3x6](C[6,6]C[6,6]HH)3{1|N<4>,5|H<1>}	110.2960	0.000	1	110.2960	0.000	1	110.2960	0.000	1	110.2960	0.000	1	110.8866	0.399	5	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	3:3:1:1:	4:4:2:	4:4:4:	C[6,6]-3:N[3x6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:N-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6,6](C[6,6]C[3x6]N)(N[3x6]C[6,6]2)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(NN)	N[3x6](C[6,6]C[6,6]HH)3	C[6,6](C[6,6]C[3x6]N)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(NN){2|C<4>,4|H<1>}	N[3x6](C[6,6]C[6,6]HH)3{1|C<4>,1|N<2>,4|H<1>}	110.5320	0.238	2	110.5320	0.056	2	110.5320	0.056	2	110.5320	0.056	2	110.8866	0.399	5	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	3:3:1:1:	4:4:3:	3:4:4:	C[6,6]-3:N[3x6]-3:H-1:H-1:	C[5,3x6]-4:C[6,6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6,6]-4:	C[6,6](C[6,6]C[5,3x6]C)(N[3x6]C[6,6]2)(H)2	C[6,6](C[5,3x6]C[5,6,6]C[5,6a]C[6,6])(C[6,6]N[3x6]HH)(CHH)	N[3x6](C[6,6]C[5,6,6]C[6a])(C[6,6]C[6,6]HH)2	C[6,6](C[6,6]C[5,3x6]C)(N[3x6]C[6,6]2)(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[5,3x6]C[5,6,6]C[5,6a]C[6,6])(C[6,6]N[3x6]HH)(CHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[3x6](C[6,6]C[5,6,6]C[6a])(C[6,6]C[6,6]HH)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	111.3180	0.000	1	111.3180	0.000	1	111.3180	0.000	1	111.3180	0.000	1	110.8866	0.399	5	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[3x6]	3:3:1:1:	4:4:3:	4:4:4:	C[6,6]-3:N[3x6]-3:H-1:H-1:	C[5,3x6]-4:C[6,6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6,6](C[6,6]C[5,3x6]C)(N[3x6]C[6,6]2)(H)2	C[6,6](C[5,3x6]C[5,6,6]C[5,6a]C[6,6])(C[6,6]N[3x6]HH)(CHH)	N[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]HH)2	C[6,6](C[6,6]C[5,3x6]C)(N[3x6]C[6,6]2)(H)2{2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[5,3x6]C[5,6,6]C[5,6a]C[6,6])(C[6,6]N[3x6]HH)(CHH){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	N[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]HH)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	110.8866	0.399	5	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[4x6]	3:3:1:1:	4:4:3:	4:4:4:	C[6,6]-3:N[4x6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(H)2{1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH){3|C<4>,3|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH){1|N<3>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	110.6700	0.000	1	110.7583	0.049	3	110.7583	0.049	3	110.7583	0.049	3	110.0854	0.450	7	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[4x6]	3:3:1:1:	4:4:3:	4:4:4:	C[6,6]-3:N[4x6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(H)2{2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH){1|O<1>,2|C<4>,2|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	110.5940	0.000	1	110.7583	0.049	3	110.7583	0.049	3	110.7583	0.049	3	110.0854	0.450	7	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[4x6]	3:3:1:1:	4:4:3:	4:4:4:	C[6,6]-3:N[4x6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(H)2{2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH){3|C<4>,3|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	111.0110	0.000	1	110.7583	0.049	3	110.7583	0.049	3	110.7583	0.049	3	110.0854	0.450	7	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[4x6]	3:3:4:1:	4:4:3:	4:4:4:	C[6,6]-3:N[4x6]-3:C-4:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(CH3)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]CH)(CHH)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH)	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(CH3)(H){1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]CH)(CHH){1|C<3>,2|C<4>,3|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	109.1790	0.000	1	109.5807	0.074	4	109.5807	0.074	4	109.5807	0.074	4	110.0854	0.450	7	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[4x6]	3:3:4:1:	4:4:3:	4:4:4:	C[6,6]-3:N[4x6]-3:C-4:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(CH3)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]CH)(CHH)	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH)	C[6,6](C[6,6]C[3x6]C)(N[4x6]C[3x6]2)(CH3)(H){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]CH)(CHH){1|O<1>,2|C<4>,2|H<1>}	N[4x6](C[3x6]C[5a,6]C[6,6]H)(C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	109.7147	0.057	3	109.5807	0.074	4	109.5807	0.074	4	109.5807	0.074	4	110.0854	0.450	7	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:4:	C[6,6a]-3:C[6,6]-3:N[6,6]-3:H-1:	C[6,6]-4:C[6,6]-3:C[6]-3:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(N[6,6]C[6,6]C)(H)	C[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	N[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6]N[6]H)(CC[6a]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(N[6,6]C[6,6]C)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6,6]C[6]N[6])(C[6]C[6]O){3|C<3>,3|C<4>,4|H<1>}	N[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6]N[6]H)(CC[6a]HH){1|Br<1>,1|H<1>,5|C<3>}	110.8560	0.000	1	110.8560	0.000	1	110.8560	0.000	1	110.8560	0.000	1	110.7230	0.035	2	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6,6]	3:3:4:1:	4:3:3:	4:4:4:	C[6,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6,6]-3:C[6]-3:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](C[6,6]C[6,6]C[6])(N[6,6]C[6,6]C)(C[6]C[6]HH)(H)	C[6,6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6]N[6])(C[6]C[6]O)	N[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]N[6]H)(CC[6a]HH)	C[6,6](C[6,6]C[6,6]C[6])(N[6,6]C[6,6]C)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6]N[6])(C[6]C[6]O){2|C<3>,3|C<4>,6|H<1>}	N[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]N[6]H)(CC[6a]HH){1|C<2>,2|H<1>,4|C<3>}	110.5900	0.000	1	110.5900	0.000	1	110.5900	0.000	1	110.5900	0.000	1	110.7230	0.035	2	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:3:3:1:	4:3:4:	4:4:3:	C[6,6a]-3:C[6,6]-3:N[6]-3:H-1:	C[6,6]-4:C[5,6]-3:C[6]-4:	C[6,6]-4:C[6]-4:S-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]C[6])(N[6]C[6]S)(H)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[5,6]C[5,6]C[5])(C[6]O[6]HH)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]C[6])(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[6,6](C[6,6]C[6,6a]N[6]H)(C[5,6]C[5,6]C[5])(C[6]O[6]HH){1|C<4>,1|S<3>,2|H<1>,4|C<3>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO){1|C<4>,4|C<3>}	114.5770	0.341	2	114.5770	0.116	2	114.5770	0.116	2	114.5770	0.116	2	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:3:3:2:	4:2:3:	3:4:4:	N[6]-3:C[6,6]-3:C[6]-3:O-2:	C[6,6]-4:N[6]-2:N[6]-3:	C[6,6a]-3:C[6,6]-4:C-4:	C[6,6](N[6]C[6,6a]C)(C[6,6]N[6]2)(C[6]N[6]O)(OC)	C[6,6](C[6,6]C[6]N[6]O)(N[6]C[6,6a])(N[6]C[6]C)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]O)(CCHH)	C[6,6](N[6]C[6,6a]C)(C[6,6]N[6]2)(C[6]N[6]O)(OC){2|C<4>,3|C<3>}	C[6,6](C[6,6]C[6]N[6]O)(N[6]C[6,6a])(N[6]C[6]C){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]O)(CCHH){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	110.3420	0.000	1	110.3420	0.000	1	110.3420	0.000	1	110.3420	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:3:4:1:	3:4:4:	4:3:2:	C[6,6]-3:N[6]-3:C[6]-4:H-1:	C[6,6]-3:C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:	C[6,6](C[6,6]C[6,6]C[6])(N[6]C[6a]O[6])(C[6]O[6]HH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(C[6]N[6]HH)	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6])	C[6,6](C[6,6]C[6,6]C[6])(N[6]C[6a]O[6])(C[6]O[6]HH)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(C[6]N[6]HH){1|C<4>,1|N<3>,2|C<3>,2|O<2>,5|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6]){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	110.3380	0.000	1	110.3380	0.000	1	110.3380	0.000	1	110.3380	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:3:4:4:	3:4:3:	3:4:1:	C[6,6]-3:N[6]-3:C[6]-4:C[6]-4:	C[6,6]-3:C[6,6]-4:C[6]-3:	C[6,6a]-3:C[6,6]-4:H-1:	C[6,6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]H)(C[6]C[6]HH)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6,6]C[6]2N[6])(C[6]C[6]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]2)(H)	C[6,6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]H)(C[6]C[6]HH)2{1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6,6]C[6]2N[6])(C[6]C[6]O){2|C<3>,3|C<4>,9|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]2)(H){2|C<4>,4|C<3>,5|H<1>}	107.6350	0.000	1	107.6350	0.000	1	107.6350	0.000	1	107.6350	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:3:1:	3:4:3:	4:4:3:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:N-3:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(N[6]C[6]N)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(N[6]C[6]N)(H){1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH){1|C<4>,2|C<3>,4|H<1>}	110.0860	0.000	1	110.0860	0.000	1	110.0860	0.000	1	110.0860	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:3:1:	3:4:3:	4:4:4:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5a,6]HH)(N[6]C[6]C)(H)	C[6,6](C[6,6a]C[5a,6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5a,6]HH)(N[6]C[6]C)(H){1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[5a,6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H){2|C<4>,4|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){3|H<1>,4|C<3>}	110.3920	0.765	2	110.3277	0.305	3	110.3277	0.305	3	110.3277	0.305	3	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:3:1:	3:4:3:	4:4:4:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5a,6]HH)(N[6]C[6]C)(H)	C[6,6](C[6,6a]C[5a,6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5a,6]HH)(N[6]C[6]C)(H){1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[5a,6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H){3|C<3>,3|C<4>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	110.1990	0.000	1	110.3277	0.305	3	110.3277	0.305	3	110.3277	0.305	3	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:3:1:	4:4:3:	4:4:4:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(N[6]C[6]C)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(C[6]C[6]C)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CC[6a]HH)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(N[6]C[6]C)(H){2|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(C[6]C[6]C){1|C<3>,3|C<4>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CC[6a]HH){2|C<4>,2|H<1>,4|C<3>}	115.6030	0.000	1	115.6030	0.000	1	115.6030	0.000	1	115.6030	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:3:1:	4:3:3:	4:4:4:	C[6]-4:C[6,6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]H)2{2|C<3>,3|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,4|C<3>}	107.2790	0.000	1	107.2790	0.000	1	107.2790	0.000	1	107.2790	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:3:1:	4:3:4:	4:4:1:	C[6,6]-4:C[6,6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:C[6]-4:	C[6,6]-4:C[6]-4:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(N[6]C[6]H)(H)	C[6,6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]H)(C[6]C[6]HH)	N[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(N[6]C[6]H)(H){1|N<3>,2|C<4>,9|H<1>}	C[6,6](C[6,6]C[6,6]N[6]H)(C[6]C[6,6]H)(C[6]C[6]HH){4|C<4>,5|H<1>}	N[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:3:1:	4:4:2:	4:4:4:	C[6,6]-4:C[6,6]-3:N[6]-3:H-1:	C[6,6]-4:C[6,6]-4:N-2:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6,6]C[3x6]C[6]H)(C[6,6]C[6,6]N)(N[6]C[6]C)(H)	C[6,6](C[6,6]C[3x6]C[6]H)(C[6,6]C[6,6]N[6]H)(NO)	N[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CC[6a]HH)	C[6,6](C[6,6]C[3x6]C[6]H)(C[6,6]C[6,6]N)(N[6]C[6]C)(H){1|C<3>,1|N<3>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[3x6]C[6]H)(C[6,6]C[6,6]N[6]H)(NO){1|N<3>,3|H<1>,5|C<4>}	N[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CC[6a]HH){1|N<2>,3|C<4>,3|H<1>}	108.3970	0.000	1	108.3970	0.000	1	108.3970	0.000	1	108.3970	0.000	1	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:3:3:1:	4:4:3:	4:4:4:	C[6]-4:C[6,6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H){2|C<3>,3|C<4>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH){2|C<4>,2|H<1>,3|C<3>}	109.7506	0.338	5	109.7506	0.114	5	109.7506	0.114	5	109.7506	0.114	5	110.5811	5.200	18	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:2:1:	4:3:1:	3:4:3:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-3:Br-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]Br)(O[6]C[6])(H)	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(Br)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(C[6]C[6a]C[6])	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]Br)(O[6]C[6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6,6a]H)(Br){1|C<4>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(C[6]C[6a]C[6]){1|Br<1>,1|C<4>,2|H<1>,5|C<3>}	112.2550	0.000	1	112.2550	0.000	1	112.2550	0.000	1	112.2550	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:2:1:	4:3:4:	4:4:4:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:	C[6,6](N[6,6]C[6]2)(C[6]C[6]C)(O[6]C[6])(H)	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6]H)(CCHH)	N[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)2	C[6,6](N[6,6]C[6]2)(C[6]C[6]C)(O[6]C[6])(H){3|C<4>,6|H<1>}	C[6](C[6,6]N[6,6]O[6]H)(C[6]C[6]H)(CCHH){2|H<1>,3|C<4>}	N[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)2{1|C<3>,2|C<4>,4|H<1>}	112.1020	0.677	2	112.1020	0.459	2	112.1020	0.459	2	112.1020	0.459	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:1:	3:3:4:	N[6,6]-3:C[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-3:C[6,6]-4:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]H)(H)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H){1|H<1>,1|S<4>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]H)(H){1|N<3>,4|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H){1|N<3>,3|H<1>,6|C<3>}	110.3040	0.000	1	110.3040	0.000	1	110.3040	0.000	1	110.3040	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:2:	4:4:4:	N[6]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-2:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](N[6]C[6,6]C[6a])(N[6,6]C[6,6]C)(C[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]H)(CN)	N[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]N[6]H)(CC[6a]HH)	C[6,6](N[6]C[6,6]C[6a])(N[6,6]C[6,6]C)(C[6]C[6]C)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]H)(CN){2|C<3>,2|C<4>,2|H<1>}	N[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]N[6]H)(CC[6a]HH){1|C<2>,2|H<1>,4|C<3>}	109.3190	0.000	1	109.3190	0.000	1	109.3190	0.000	1	109.3190	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	3:3:4:	N[6,6]-3:C[6]-3:C[6]-3:H-1:	C[6,6]-4:N[6]-3:C-3:	C[6,6a]-3:C[6]-3:C[6,6]-4:	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(CCH)	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(C[6]N[6]C)(H){1|H<1>,1|S<4>,4|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(CCH){2|H<1>,3|C<3>}	N[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(C[6,6]C[6]2H){1|N<3>,3|H<1>,6|C<3>}	106.5620	0.000	1	106.5620	0.000	1	106.5620	0.000	1	106.5620	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:1:	N[6,6]-3:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6,6]-4:H-1:	C[6,6](N[6,6]C[6,6]H)(C[6]C[6]N)(N[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	N[6,6](C[6,6]C[6]N[6]H)2(H)	C[6,6](N[6,6]C[6,6]H)(C[6]C[6]N)(N[6]C[6]C)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	N[6,6](C[6,6]C[6]N[6]H)2(H){2|C<3>,2|C<4>,2|N<3>}	107.8185	3.451	2	107.8185	11.912	2	107.8185	11.912	2	107.8185	11.912	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:3:	C[6,6a]-3:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]C)(H)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CC)(C[6]C[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|C<2>,2|H<1>,3|C<3>}	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CC)(C[6]C[6]H){3|H<1>,4|C<3>}	111.0910	0.000	1	111.0910	0.000	1	111.0910	0.000	1	110.4047	0.356	3	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:3:	N[6,6]-3:N[6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C-3:	C[6,6](N[6,6]C[6,6]C)(N[6]C[6,6a]C)(C[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]N[6]H)(COO)	C[6,6](N[6,6]C[6,6]C)(N[6]C[6,6a]C)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]N[6]H)(COO){2|H<1>,5|C<3>}	110.0615	0.073	2	110.0615	0.005	2	110.0615	0.005	2	110.4047	0.356	3	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:4:	N[6,6]-3:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]C)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	N[6,6](C[6,6]C[6]N[6]H)2(CC[6a]HH)	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]C)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	N[6,6](C[6,6]C[6]N[6]H)2(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	109.0490	0.000	1	109.0490	0.000	1	107.6125	4.127	2	107.6125	4.127	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:1:	4:3:3:	4:4:4:	N[6,6]-3:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]H)(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	N[6,6](C[6,6]C[6]N[6]H)2(CC[6a]HH)	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]N)(N[6]C[6]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	N[6,6](C[6,6]C[6]N[6]H)2(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	106.1760	0.000	1	106.1760	0.000	1	107.6125	4.127	2	107.6125	4.127	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:3:3:	4:3:2:	4:4:4:	C[6]-3:C[6a]-3:N[6,6]-3:N[6]-3:	C[6,6]-4:C[6a]-3:N[6]-2:	C[6,6]-4:C[6]-4:C[6]-4:	C[6,6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6,6]C[6]2)(N[6]C[6]H)	C[6](C[6,6]N[6,6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6])	N[6,6](C[6,6]C[6a]C[6]N[6])(C[6]C[6]HH)2	C[6,6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6,6]C[6]2)(N[6]C[6]H){2|C<4>,4|C<3>,8|H<1>}	C[6](C[6,6]N[6,6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]){3|C<4>,4|C<3>,5|H<1>}	N[6,6](C[6,6]C[6a]C[6]N[6])(C[6]C[6]HH)2{1|C<4>,1|N<2>,3|C<3>,5|H<1>}	109.2620	0.000	1	109.2620	0.000	1	109.2620	0.000	1	109.2620	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:4:1:	3:4:1:	4:4:4:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[5a,6]-3:C[6,6]-4:O-1:	C[6]-4:C[6,6]-4:C[6]-4:	C[6,6](C[6]C[5a,6]O)(N[6,6]C[6]2)(C[6]C[6]HH)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]N[6,6]C[6]H)(O)	N[6,6](C[6]C[5a,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[6,6](C[6]C[5a,6]O)(N[6,6]C[6]2)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]N[6,6]C[6]H)(O){1|C<3>,1|S<2>,3|C<4>,3|H<1>}	N[6,6](C[6]C[5a,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<1>,1|S<2>,4|H<1>}	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:3:	4:4:3:	C[6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6a]-3:C[6]-3:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[6]C[6a]C[6])(N[6,6]C[6]2)(C[6]C[6]HO)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6a]C[6a]2)(C[6]O[6]N)	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]O)	C[6,6](C[6]C[6a]C[6])(N[6,6]C[6]2)(C[6]C[6]HO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6a]C[6a]2)(C[6]O[6]N){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	109.5460	0.000	1	109.5460	0.000	1	109.5460	0.000	1	110.2590	1.017	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:3:4:1:	4:3:3:	4:4:3:	N[6,6]-3:C[6]-3:C[6]-4:H-1:	C[6,6]-4:C[5,6]-3:N-3:	C[6,6]-4:C[6,6]-4:N-3:	C[6,6](N[6,6]C[6,6]N)(C[6]C[5,6]N)(C[6]C[6]HH)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO)	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(NC[6a]H)	C[6,6](N[6,6]C[6,6]N)(C[6]C[5,6]N)(C[6]C[6]HH)(H){1|C<4>,2|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO){1|N<3>,2|H<1>,5|C<4>}	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(NC[6a]H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	110.9720	0.000	1	110.9720	0.000	1	110.9720	0.000	1	110.2590	1.017	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:1:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[5,6,6]-4:C[6,6]-4:H-1:	C[6,6](N[6,6]C[5,6,6]H)(C[6]C[6]CH)(C[6]C[6]H)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[5,6]H)(H)	N[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6,6]C[6]2H)(H)	C[6,6](N[6,6]C[5,6,6]H)(C[6]C[6]CH)(C[6]C[6]H)(H){1|C<2>,1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[5,6]H)(H){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	N[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6,6]C[6]2H)(H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	109.1070	0.000	1	109.1070	0.000	1	109.1070	0.000	1	109.1070	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:4:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]C[6]H)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H)	N[6,6](C[6,6]C[6]2H)2(CC3)	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]C[6]H)(H){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]H)(H){1|O<2>,3|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2H)2(CC3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	112.9220	0.000	1	112.9220	0.000	1	112.9220	0.000	1	110.8530	8.562	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:4:3:1:	4:3:1:	4:4:4:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:C[6,6]-4:C[4]-4:	C[6,6](N[6,6]C[6,6]C[4])(C[6]C[5a,6]HH)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]H)(O)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(C[4]C[4]2C)	C[6,6](N[6,6]C[6,6]C[4])(C[6]C[5a,6]HH)(C[6]N[6]O)(H){2|H<1>,3|C<3>,3|C<4>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]H)(O){1|C<3>,2|C<4>,4|H<1>}	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(C[4]C[4]2C){1|C<3>,1|C<4>,1|O<1>,2|N<3>,8|H<1>}	108.7840	0.000	1	108.7840	0.000	1	108.7840	0.000	1	110.8530	8.562	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:4:3:2:	4:3:1:	4:2:3:	N[6,6]-3:C[6]-4:C[6]-3:S-2:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:O[6]-2:C[6]-3:	C[6,6](N[6,6]C[6]O[6])(C[6]C[6,6]HH)(C[6]N[6]O)(SS)	C[6](C[6,6]N[6,6]C[6]S)(N[6]C[6]C)(O)	N[6,6](C[6,6]C[6]2S)(O[6]C[6,6])(C[6]C[6]O)	C[6,6](N[6,6]C[6]O[6])(C[6]C[6,6]HH)(C[6]N[6]O)(SS){1|O<1>,1|O<2>,4|C<4>}	C[6](C[6,6]N[6,6]C[6]S)(N[6]C[6]C)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[6]2S)(O[6]C[6,6])(C[6]C[6]O){1|N<3>,1|O<1>,3|C<4>,4|H<1>}	110.3300	0.000	1	110.3300	0.000	1	110.3300	0.000	1	110.3300	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	3:4:3:4:	4:4:1:	4:4:3:	N[6,6]-3:C[6]-4:C[6]-3:C-4:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[6,6]-4:C-3:	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C[6](C[6,6]N[6,6]C[6]C)(C[6]C[6]MoH)(O)	N[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(COO)	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|Mo<7>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]C)(C[6]C[6]MoH)(O){1|C<4>,2|C<3>,3|H<1>}	N[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(COO){1|Mo<7>,1|C<3>,1|C<4>,1|O<1>,5|H<1>}	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:3:1:	4:4:1:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:N[5,6]-3:O-1:	C[6,6]-4:C[6,6]-4:H-1:	C[6,6](C[6]C[5a,6]HH)(N[6,6]C[6,6]H)(C[6]N[5,6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[5,6]C[5,6]C[5])(O)	N[6,6](C[6,6]C[5a,6]C[5,6]Cl)(C[6,6]C[6]2H)(H)	C[6,6](C[6]C[5a,6]HH)(N[6,6]C[6,6]H)(C[6]N[5,6]O)(H){1|Cl<1>,2|C<3>,2|C<4>}	C[6](C[6,6]N[6,6]C[6]H)(N[5,6]C[5,6]C[5])(O){1|C<3>,3|C<4>,6|H<1>}	N[6,6](C[6,6]C[5a,6]C[5,6]Cl)(C[6,6]C[6]2H)(H){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	108.5340	0.000	1	108.5340	0.000	1	108.5340	0.000	1	108.5340	0.000	1	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6,6]	C[6]	N[6,6]	4:3:3:1:	4:4:1:	4:4:4:	C[6]-4:N[6,6]-3:C[6]-3:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:C[6,6]-4:C-4:	C[6,6](C[6]C[5a,6]HH)(N[6,6]C[6,6]C)(C[6]C[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(O)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCCH)	C[6,6](C[6]C[5a,6]HH)(N[6,6]C[6,6]C)(C[6]C[6]O)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCCH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	111.5570	4.337	2	111.5570	18.813	2	111.5570	18.813	2	111.5570	18.813	2	109.9120	4.386	25	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6,6]	3:3:1:1:	4:3:4:	4:4:4:	C[6,6]-3:N[6,6]-3:H-1:H-1:	C[6]-4:C[6,6]-3:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:	C[6](C[6,6]C[6,6]C[6])(N[6,6]C[6,6]C[6])(H)2	C[6,6](C[6]N[6,6]HH)(C[6,6]C[6]2)(C[6]C[6]HH)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6])(N[6,6]C[6,6]C[6])(H)2{2|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6]N[6,6]HH)(C[6,6]C[6]2)(C[6]C[6]HH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6]-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]C[6])(H)2	C[6,6](C[6,6]C[6]O[6])(C[6]C[6,6a]O)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]O[6]HH)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]C[6])(H)2{1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6]O[6])(C[6]C[6,6a]O)(C[6]N[6]HH){1|C<4>,1|O<1>,3|C<3>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]O[6]HH){2|H<1>,4|C<3>}	108.5870	0.000	1	108.5870	0.000	1	108.5870	0.000	1	108.5870	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]O[6]CH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]O[6]CH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	111.8470	0.000	1	111.8470	0.000	1	111.8470	0.000	1	111.8470	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:3:2:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6,6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:	C[6](C[6,6]C[6,6]2)(N[6]C[6a]O[6])(H)2	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])	C[6](C[6,6]C[6,6]2)(N[6]C[6a]O[6])(H)2{1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(C[6]N[6]HH){1|C<4>,1|N<3>,2|C<3>,2|O<2>,5|H<1>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,3|C<3>,4|H<1>}	110.0915	0.586	2	110.0915	0.344	2	110.0763	0.173	3	110.0763	0.173	3	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:3:2:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6,6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:	C[6](C[6,6]C[6,6]2)(N[6]C[6a]O[6])(H)2	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]O[6]H)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])	C[6](C[6,6]C[6,6]2)(N[6]C[6a]O[6])(H)2{1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]O[6]H)(C[6]N[6]HH){1|C<3>,1|C<4>,1|O<2>,2|N<3>,5|H<1>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,3|C<3>,4|H<1>}	110.0460	0.000	1	110.0460	0.000	1	110.0763	0.173	3	110.0763	0.173	3	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[5,6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6,6]C[5,6,6]C[6])(N[6]C[6]S)(H)2	C[6,6](C[5,6,6]C[5,6]2)(C[6]C[6]HH)(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6,6]C[6])(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[5,6,6]C[5,6]2)(C[6]C[6]HH)(C[6]N[6]HH){1|C<3>,1|S<4>,2|H<1>,4|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	112.0023	7.485	4	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6,6]C[5,6]C[6,6])(N[6]C[6]S)(H)2	C[6,6](C[5,6]C[5,6]C[5])(C[6,6]C[6]2C)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6]C[6,6])(N[6]C[6]S)(H)2{2|H<1>,5|C<4>}	C[6,6](C[5,6]C[5,6]C[5])(C[6,6]C[6]2C)(C[6]N[6]HH){1|O<2>,1|S<4>,4|C<4>,6|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	108.1100	0.000	1	108.1100	0.000	1	108.1100	0.000	1	112.0023	7.485	4	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(H)2	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[5,6,6]HH)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(H)2{3|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[5,6,6]HH)(C[6]N[6]HH){1|C<3>,3|H<1>,5|C<4>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	112.7480	0.000	1	112.7480	0.000	1	113.6360	1.577	2	112.0023	7.485	4	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(H)2	C[6,6](C[6,6]C[6,6a]C[6,6])(C[6]C[6]HH)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)2(CH3)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(H)2{1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6,6])(C[6]C[6]HH)(C[6]N[6]HH){2|H<1>,3|C<3>,3|C<4>}	N[6](C[6]C[6,6]HH)2(CH3){2|C<3>,2|C<4>}	114.5240	0.000	1	114.5240	0.000	1	113.6360	1.577	2	112.0023	7.485	4	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6,6]-3:C[6]-4:	C[6]-4:C[6]-4:C-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(H)2	C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]O[6])(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(H)2{1|O<2>,3|C<3>,3|H<1>}	C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]O[6])(C[6]N[6]HH){1|C<2>,2|C<4>,4|C<3>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>}	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	110.8485	1.849	2	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6,6]-3:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	C[6,6](C[6]C[5,6]HH)(C[6,6]C[6]2)(C[6]N[6]HH)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{3|C<4>,4|H<1>}	C[6,6](C[6]C[5,6]HH)(C[6,6]C[6]2)(C[6]N[6]HH){1|C<3>,1|S<4>,2|C<4>,5|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	110.8485	1.849	2	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	4:4:3:	4:2:1:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:O[6]-2:H-1:	C[6](C[6,6]C[6,6]C[6])(N[6]O[6]H)(H)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]N[6]HH)(C[6]C[6]H)	N[6](C[6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(N[6]O[6]H)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]N[6]HH)(C[6]C[6]H){1|N<3>,1|O<2>,5|H<1>}	N[6](C[6]C[6,6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>}	113.0010	0.000	1	113.0010	0.000	1	113.0010	0.000	1	113.0010	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	4:4:3:	4:3:2:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:O[6]-2:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]O[6])(H)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]N[6]HH)(C[6]C[6]H)	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])	C[6](C[6,6]C[6,6]C[6])(N[6]C[6a]O[6])(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]N[6]HH)(C[6]C[6]H){1|C<3>,1|N<3>,1|O<2>,4|H<1>}	N[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,3|C<3>,4|H<1>}	109.2360	0.000	1	109.2360	0.000	1	109.2360	0.000	1	109.2360	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6]HH)(C[6]C[6]H)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]N[6]HH)(C[6]C[6]H){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	110.6170	0.714	5	110.6170	0.510	5	110.6170	0.510	5	110.6170	0.510	5	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:4:1:	3:4:2:	4:4:1:	C[6,6]-3:N[6]-3:C-4:H-1:	C[6,6]-3:C[6]-4:C[6]-2:	C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]H)(CH3)(H)	C[6,6](C[6,6]C[6]2)(C[6]N[6]CH)(C[6]C[6])	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(H)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]H)(CH3)(H){1|C<4>,1|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2)(C[6]N[6]CH)(C[6]C[6]){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<3>}	109.7580	0.000	1	109.7580	0.000	1	109.7580	0.000	1	109.7580	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:3:4:1:	3:4:3:	4:4:4:	C[6,6]-3:N[6]-3:C-4:H-1:	C[6,6]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(CC[6a]HH)(H)	C[6,6](C[6,6]C[6]2)(C[6]N[6]CH)(C[6]C[6]O)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]C)(CC[6a]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]N[6]CH)(C[6]C[6]O){1|O<2>,3|C<4>,3|H<1>}	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3){2|C<3>,2|H<1>}	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	3:4:3:1:	3:4:4:	4:3:3:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[3x6]-3:C[6]-4:C[6]-4:	C[6]-4:B[5a]-3:C[6]-3:	C[6](C[6,6]C[3x6]C[6])(C[6]C[6,6]N[6]H)(N[6]B[5a]C[6])(H)	C[6,6](C[3x6]C[6,6]N[6,6])(C[6]C[6]N[6]H)(C[6]C[6]HH)	N[6](C[6]C[6,6]C[6]H)(B[5a]N[5a]2)(C[6]C[6,6]H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6,6]N[6]H)(N[6]B[5a]C[6])(H){1|B<3>,2|C<4>,3|C<3>,3|H<1>,3|N<3>}	C[6,6](C[3x6]C[6,6]N[6,6])(C[6]C[6]N[6]H)(C[6]C[6]HH){1|B<3>,1|N<3>,2|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[6,6]C[6]H)(B[5a]N[5a]2)(C[6]C[6,6]H){1|H<1>,1|N<3>,2|C<4>,6|C<3>}	110.6480	0.000	1	110.6480	0.000	1	110.6480	0.000	1	110.6480	0.000	1	110.8950	2.601	21	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	3:4:1:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[4,3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[4,3x6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]C[4,6,6]H)(C[6]N[6,6]HH)(H)	N[6,6](C[4,3x6]C[4,6,6]C[6,6]C[4])(C[6]C[6]HH)2	C[6](N[6,6]C[4,3x6]C[6])(C[6]C[6]H)(H)2{3|H<1>,4|C<4>}	C[6](C[6]C[4,6,6]H)(C[6]N[6,6]HH)(H){4|C<4>}	N[6,6](C[4,3x6]C[4,6,6]C[6,6]C[4])(C[6]C[6]HH)2{1|C<3>,4|C<4>,6|H<1>}	113.0870	0.000	1	113.0870	0.000	1	113.0870	0.000	1	113.8565	1.184	2	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	3:4:1:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[5,6,6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]C[3,5,6]H)(C[6]N[6,6]HH)(H)	N[6,6](C[5,6,6]C[3,5,6]C[5,6]C)(C[6]C[6]HH)2	C[6](N[6,6]C[5,6,6]C[6])(C[6]C[6]H)(H)2{3|H<1>,4|C<4>}	C[6](C[6]C[3,5,6]H)(C[6]N[6,6]HH)(H){4|C<4>}	N[6,6](C[5,6,6]C[3,5,6]C[5,6]C)(C[6]C[6]HH)2{1|C<3>,4|C<4>,4|H<1>}	114.6260	0.000	1	114.6260	0.000	1	114.6260	0.000	1	113.8565	1.184	2	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	3:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	N[6,6]-3:C[6]-4:C[6]-4:	C[6](N[6,6]N[6,6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6,6]H)(H)	N[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]O[6]HH)	C[6](N[6,6]N[6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6,6]H)(H){1|H<1>,1|N<3>,2|C<4>}	N[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]O[6]HH){1|C<3>,1|C<4>,2|H<1>}	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6,6]H)(H)	N[6,6](C[3x6]C[6,6]2C)(C[6]C[6]HH)2	C[6](N[6,6]C[3x6]C[6])(C[6]C[6]H)(H)2{1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6,6]H)(H){1|C<3>,2|C<4>}	N[6,6](C[3x6]C[6,6]2C)(C[6]C[6]HH)2{2|C<3>,2|C<4>,4|H<1>}	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	113.8590	2.333	2	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:1:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6,6]H)(H)	N[6,6](C[6,6]C[6,6]C[6a]H)(C[6]C[6]HH)(C[6]N[6]HH)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6,6]H)(H){1|H<1>,1|O<2>,2|C<4>}	N[6,6](C[6,6]C[6,6]C[6a]H)(C[6]C[6]HH)(C[6]N[6]HH){1|O<2>,2|H<1>,4|C<3>}	114.9390	0.000	1	114.9390	0.000	1	114.9390	0.000	1	113.8590	2.333	2	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:3:3:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]C)(CHH)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6]HH)2	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2{2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]C)(CHH){2|C<4>,2|H<1>}	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6]HH)2{1|N<3>,3|C<3>,4|H<1>}	115.1780	0.000	1	115.1780	0.000	1	115.1780	0.000	1	115.1780	0.000	1	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:4:1:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]C[6]O)(H)2	C[6](C[6]C[6,6]HH)(C[6]N[6,6]HH)(O)	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)2	C[6](N[6,6]C[3x6]C[6])(C[6]C[6]O)(H)2{1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(C[6]N[6,6]HH)(O){1|C<3>,1|O<2>,2|C<4>}	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)2{1|C<3>,1|N<2>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	112.7390	0.669	2	112.7390	0.447	2	112.7390	0.447	2	112.7390	0.447	2	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:4:3:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]C[6,6]C)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH)	N[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6]C[6]HH)2	C[6](N[6,6]C[3x6]C[6])(C[6]C[6,6]C)(H)2{4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6]C[6]HH)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,4|H<1>}	113.5930	0.000	1	113.5930	0.000	1	114.6567	6.397	3	113.4757	4.759	6	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:4:3:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]C[6,6]C)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH)	N[6,6](C[3x6]C[5,5,6,6]C[6,6]H)(C[6]C[6]HH)2	C[6](N[6,6]C[3x6]C[6])(C[6]C[6,6]C)(H)2{4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[6,6](C[3x6]C[5,5,6,6]C[6,6]H)(C[6]C[6]HH)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,4|H<1>}	112.8330	0.000	1	112.8330	0.000	1	114.6567	6.397	3	113.4757	4.759	6	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:4:3:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[3x6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]C[6,6]C)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)2	C[6](N[6,6]C[3x6]C[6])(C[6]C[6,6]C)(H)2{4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)2{1|C<3>,1|N<3>,2|C<4>,5|H<1>}	117.5440	0.000	1	117.5440	0.000	1	114.6567	6.397	3	113.4757	4.759	6	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:4:3:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCH)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6]HH)2	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2{2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCH){2|C<4>,2|H<1>}	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	113.6180	0.000	1	113.6180	0.000	1	112.2947	1.318	3	113.4757	4.759	6	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:1:1:	4:4:3:	4:4:4:	N[6,6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]HH)(CCH)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6]HH)2	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(H)2{1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]HH)(CCH){2|C<4>,2|H<1>}	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.6330	0.091	2	111.6330	0.008	2	112.2947	1.318	3	113.4757	4.759	6	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6,6]	3:3:4:1:	4:3:1:	4:3:4:	N[6,6]-3:C[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[5,6,6]-4:C[6,6]-3:C[6]-4:	C[6](N[6,6]C[5,6,6]C[6,6])(C[6]N[6]O)(CC[6a]HH)(H)	C[6](C[6]N[6,6]CH)(N[6]C[6]H)(O)	N[6,6](C[5,6,6]C[6,6]O[5,6]O[5])(C[6,6]C[6]N[6])(C[6]C[6]CH)	C[6](N[6,6]C[5,6,6]C[6,6])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|O<2>}	C[6](C[6]N[6,6]CH)(N[6]C[6]H)(O){1|C<3>,2|C<4>}	N[6,6](C[5,6,6]C[6,6]O[5,6]O[5])(C[6,6]C[6]N[6])(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	107.1030	0.000	1	107.1030	0.000	1	107.1030	0.000	1	107.1030	0.000	1	113.2068	5.157	15	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	2:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	O[6]-2:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(H)2	C[6](O[6]C[6,6a])(C[6]N[6]HH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(H)2{2|C<3>}	C[6](O[6]C[6,6a])(C[6]N[6]HH)(O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	113.8070	0.000	1	113.8070	0.000	1	113.8070	0.000	1	113.8070	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	2:4:3:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	O[6]-2:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]O[6]C)(H)2	C[6](O[6]C[6,6a])(C[6]N[6]HH)(CC[6a]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6]O[6]C)(H)2{2|C<3>}	C[6](O[6]C[6,6a])(C[6]N[6]HH)(CC[6a]H){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]HH){1|H<1>,1|O<2>,3|C<3>}	110.1820	0.000	1	110.1820	0.000	1	110.1820	0.000	1	110.1820	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:2:4:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:O[6]-2:C[6]-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](C[6]C[6a]O[6])(N[6]C[6,6a]S)(H)2	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]N[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6])(N[6]C[6,6a]S)(H)2{4|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]N[6]HH){1|S<4>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[6]-4:C-4:	C[6](C[6]C[6a]C[6])(N[6]C[5,6]C)(H)2	C[6](C[6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]HH)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)	C[6](C[6]C[6a]C[6])(N[6]C[5,6]C)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]HH){1|H<1>,2|C<4>,5|C<3>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH){2|H<1>,5|C<3>}	108.2357	2.028	3	108.2357	4.111	3	108.2357	4.111	3	108.2357	4.111	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:2:	N[6]-3:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6]C[6,6]H)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])	C[6](N[6]C[6a]O[6])(C[6]C[6,6]H)(H)2{2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6]){1|C<4>,3|C<3>,4|H<1>}	110.3510	0.000	1	110.3510	0.000	1	110.3510	0.000	1	110.3510	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2{3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(H){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	110.5065	8.724	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	N[5,6]-3:C[6]-4:C-4:	C[6](N[6]N[5,6]C)(C[6]C[6]H)(H)2	C[6](C[6]C[5,6]H)(C[6]N[6]HH)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)	C[6](N[6]N[5,6]C)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[5,6]H)(C[6]N[6]HH)(H){1|C<3>,1|N<3>,2|C<4>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	110.5065	8.724	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:2:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:O[6]-2:H-1:	C[6](C[6]C[6,6]H)(N[6]O[6]H)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)(O[6]C[6,6])(H)	C[6](C[6]C[6,6]H)(N[6]O[6]H)(H)2{2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(H){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	N[6](C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,1|C<4>,2|H<1>}	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	C[5,6]-4:C[6a]-3:C[6]-4:	C[6](N[6]C[5,6]C[6a])(C[6]C[6,6]H)(H)2	C[6](C[6,6]C[5,6,6]C[6])(C[6]N[6]HH)(H)	N[6](C[5,6]C[5,6,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[5,6]C[6a])(C[6]C[6,6]H)(H)2{1|H<1>,2|C<3>,3|C<4>}	C[6](C[6,6]C[5,6,6]C[6])(C[6]N[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[6](C[5,6]C[5,6,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<2>,4|C<3>,5|H<1>}	113.1420	0.000	1	113.1420	0.000	1	113.1420	0.000	1	113.1420	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(O)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(O){1|S<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|O<1>,2|C<3>}	115.6990	0.000	1	115.6990	0.000	1	115.6990	0.000	1	114.6580	2.167	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:1:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	113.6170	0.000	1	113.6170	0.000	1	113.6170	0.000	1	114.6580	2.167	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:	C[6](C[6]C[6]H)(N[6]C[6]N)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6]H)(N[6]C[6]N)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	110.2880	0.000	1	110.2880	0.000	1	110.2880	0.000	1	110.2880	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[4,6]-3:C[6]-4:H-1:	C[6,6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]H)(N[6]C[6,6]S)(H)2	C[6](C[4,6]C[4,6,6]C[4])(C[6]N[6]HH)(H)	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]H)(N[6]C[6,6]S)(H)2{1|C<3>,3|C<4>}	C[6](C[4,6]C[4,6,6]C[4])(C[6]N[6]HH)(H){1|S<4>,2|C<4>,3|H<1>}	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6,6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6,6]H)(N[6]C[6]S)(H)2	C[6](C[5,6,6]C[5,5,6,6]C[5,6])(C[6]N[6]HH)(H)	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6,6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[5,6,6]C[5,5,6,6]C[5,6])(C[6]N[6]HH)(H){1|C<3>,1|O<2>,1|S<4>,2|C<4>,2|H<1>}	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	110.1395	0.076	2	110.1395	0.006	2	110.1395	0.006	2	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2	C[6](C[5,6]C[5,5,6]C[5])(C[6]N[6]HH)(H)	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO)	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[5,6]C[5,5,6]C[5])(C[6]N[6]HH)(H){1|H<1>,1|O<1>,1|S<4>,4|C<4>}	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO){1|C<3>,1|H<1>,2|C<4>}	111.1130	0.000	1	111.1130	0.000	1	111.1060	0.000	2	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]HH)(H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]HH)(H){1|O<2>,1|S<4>,2|C<4>,3|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	111.0990	0.000	1	111.0990	0.000	1	111.1060	0.000	2	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6a]O)(N[6]C[6]S)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]O)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|C<3>}	114.5690	0.000	1	114.5690	0.000	1	114.5690	0.000	1	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	S[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(O)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>}	113.8000	0.000	1	113.8000	0.000	1	113.8000	0.000	1	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]C[6]N[5])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]N[5])(C[6]N[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(CCHH){1|C<3>,3|H<1>}	112.5420	0.000	1	112.5420	0.000	1	113.1176	1.169	7	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(CN[5a]HH)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(CN[5a]HH){1|C<3>,3|H<1>}	111.0860	0.000	1	111.0860	0.000	1	113.1176	1.169	7	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[5a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[5a]C[6])(C[6]N[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(CCHH){1|C<3>,3|H<1>}	113.6390	0.547	5	113.6390	0.299	5	113.1176	1.169	7	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	111.1820	0.000	1	110.5737	0.881	3	110.5737	0.881	3	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	109.4930	0.000	1	110.5737	0.881	3	110.5737	0.881	3	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|Si<3>,1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Si<3>,1|C<3>,2|H<1>}	111.0460	0.000	1	110.5737	0.881	3	110.5737	0.881	3	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[5]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[5]HH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	111.5420	0.000	1	111.5420	0.000	1	111.5420	0.000	1	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O){1|O<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,2|O<1>}	110.4955	0.086	2	110.4955	0.007	2	110.4955	0.007	2	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6,6]-4:C[6]-4:C-4:	C[6](N[6]C[6,6]C)(C[6]C[6]H)(H)2	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)	C[6](N[6]C[6,6]C)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(H){1|C<3>,2|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,4|C<3>}	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:1:	4:4:4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:O-1:	C[5,6]-4:C[6]-4:C[6]-4:	C[6](N[6]C[5,6]C[6])(C[6]N[6]O)(H)2	C[6](N[6]C[5,6]C[6])(C[6]N[6]HH)(O)	N[6](C[5,6]C[5,5,6]C[5,6]H)(C[6]C[6]HH)2	C[6](N[6]C[5,6]C[6])(C[6]N[6]O)(H)2{3|H<1>,4|C<4>}	C[6](N[6]C[5,6]C[6])(C[6]N[6]HH)(O){3|H<1>,4|C<4>}	N[6](C[5,6]C[5,5,6]C[5,6]H)(C[6]C[6]HH)2{1|N<3>,1|O<1>,2|H<1>,6|C<4>}	117.7180	0.000	1	117.7180	0.000	1	117.7180	0.000	1	112.1758	3.786	22	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:4:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:N-2:	S[6]-4:C[6]-4:H-1:	C[6](C[6]C[6,6a]N)(N[6]S[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(NN)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	C[6](C[6]C[6,6a]N)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(NN){1|S<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|N<2>,2|C<3>}	114.3107	0.895	10	114.3107	0.800	10	114.3107	0.800	10	114.3107	0.800	10	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:O-2:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6]O)(N[6]C[6]S)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(OC)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]O)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(OC){1|C<3>,1|H<1>,1|S<4>,3|C<4>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	109.2110	0.000	1	109.2110	0.000	1	109.2110	0.000	1	111.7503	5.554	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-2:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	113.0300	0.000	1	113.0300	0.000	1	110.8665	9.361	2	111.7503	5.554	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-2:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	108.7030	0.000	1	108.7030	0.000	1	110.8665	9.361	2	111.7503	5.554	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:N-2:	S[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6a]N)(N[6]S[6]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(NN)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH)	C[6](C[6]C[6,6a]N)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(NN){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH){1|N<2>,2|C<3>}	113.7970	1.406	2	113.7970	1.976	2	113.7970	1.976	2	111.7503	5.554	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:N[6]-2:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6a]N[6])(N[6]C[6]C)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(N[6]N[6])	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6a]N[6])(N[6]C[6]C)(H)2{1|H<1>,1|N<3>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(N[6]N[6]){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC[6a]HH){1|N<2>,4|C<3>}	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	111.7503	5.554	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-3:	C[6]-3:C[6]-4:C-4:	C[6](C[6]C[5a,6]C)(N[6]C[6]C)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(CC[5a]H)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CC[6a]3)	C[6](C[6]C[5a,6]C)(N[6]C[6]C)(H)2{1|C<3>,1|N<3>,1|O<1>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(CC[5a]H){2|C<4>,3|C<3>}	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CC[6a]3){3|C<3>}	110.6610	0.000	1	110.6610	0.000	1	110.6610	0.000	1	111.4850	0.971	4	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(CC[6a]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(CC[6a]O){1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,4|C<3>}	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	111.4850	0.971	4	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2	C[6](N[6]C[6,6a]S)(C[6]N[6]HH)(CC[6a]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2{1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]N[6]HH)(CC[6a]H){1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	111.1900	0.245	2	111.1900	0.060	2	111.1900	0.060	2	111.4850	0.971	4	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[5,6]C)(N[6]C[6]C)(H)2	C[6](C[5,6]C[5,6]N[5])(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[5,6]C)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,2|H<1>}	C[6](C[5,6]C[5,6]N[5])(C[6]N[6]HH)(CC[6a]H){1|H<1>,1|N<3>,3|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	113.2970	0.000	1	113.2970	0.000	1	113.2970	0.000	1	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:N-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[5,6]N)(N[6]C[6]C)(H)2	C[6](C[5,6]N[5,6]N[5])(C[6]N[6]HH)(NOO)	N[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CCHH)	C[6](C[6]C[5,6]N)(N[6]C[6]C)(H)2{2|H<1>,2|N<3>}	C[6](C[5,6]N[5,6]N[5])(C[6]N[6]HH)(NOO){5|C<4>}	N[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CCHH){1|C<3>,1|C<4>,1|N<3>}	112.8630	0.000	1	112.8630	0.000	1	112.4695	0.310	2	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:N-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[5,6]N)(N[6]C[6]C)(H)2	C[6](C[5,6]N[5,6]N[5])(C[6]N[6]HH)(NOO)	N[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CH3)	C[6](C[6]C[5,6]N)(N[6]C[6]C)(H)2{2|H<1>,2|N<3>}	C[6](C[5,6]N[5,6]N[5])(C[6]N[6]HH)(NOO){5|C<4>}	N[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>}	112.0760	0.000	1	112.0760	0.000	1	112.4695	0.310	2	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2	C[6](C[5a,6]C[5a,6]O[5a])(C[6]N[6]HH)(CCH)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|O<2>,2|H<1>}	C[6](C[5a,6]C[5a,6]O[5a])(C[6]N[6]HH)(CCH){1|C<4>,1|S<4>,2|C<3>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){3|C<3>}	112.3480	0.000	1	112.3480	0.000	1	113.0705	1.044	2	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>}	113.7930	0.000	1	113.7930	0.000	1	113.0705	1.044	2	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6]C)(N[6]C[6]C)(H)2	C[6](C[6,6]C[6,6]O[6])(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6,6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<2>,2|H<1>}	C[6](C[6,6]C[6,6]O[6])(C[6]N[6]HH)(CC[6a]H){1|C<3>,3|C<4>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>}	112.6180	0.000	1	112.6180	0.000	1	112.6180	0.000	1	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(COO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(COO){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	111.0615	0.221	2	111.0615	0.049	2	111.0615	0.049	2	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6a]C)(N[6]C[6]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6,6a]C)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]H){1|H<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CC[6a]HH){3|C<3>}	110.5510	0.000	1	110.5510	0.000	1	111.5090	0.688	3	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6a]C)(N[6]C[6]C)(H)2	C[6](C[6,6a]C[6,6a]N[6a])(C[6]N[6]HH)(CC[5a]H)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6,6a]C)(N[6]C[6]C)(H)2{1|C<3>,1|N<2>,2|H<1>}	C[6](C[6,6a]C[6,6a]N[6a])(C[6]N[6]HH)(CC[5a]H){2|C<3>,2|C<4>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CH3){3|C<3>}	111.9880	0.000	2	111.9880	0.000	2	111.5090	0.688	3	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	S[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6a]C)(N[6]S[6]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6,6a]C)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH){3|C<3>}	112.8340	2.462	4	112.8340	6.059	4	112.8340	6.059	4	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]C[5,6]O)(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[5,6]O)(C[6]N[6]HH)(CC[6a]H){4|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCHH){2|C<3>,2|C<4>}	113.1262	0.815	4	113.1262	0.664	4	112.5325	1.127	33	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]C[5,6]O)(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[5,6]O)(C[6]N[6]HH)(CC[6a]H){4|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HH){2|C<3>,2|C<4>}	110.6550	1.178	2	110.6550	1.388	2	112.5325	1.127	33	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]C[5,6]O)(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[5,6]O)(C[6]N[6]HH)(CC[6a]H){4|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>}	112.5837	0.964	27	112.5837	0.929	27	112.5325	1.127	33	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:N-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]N)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(NOO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]N)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(NOO){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	109.1780	0.000	1	109.1780	0.000	1	109.1780	0.000	1	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(C[6]C[6]H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(C[6]C[6]H){1|S<4>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|C<4>}	110.6620	0.000	1	110.6620	0.000	1	110.6620	0.000	1	112.3679	1.621	50	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6a]C)(C[6]N[6]HH)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]HH)(CH3){1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	113.1840	0.000	1	113.1840	0.000	1	113.5597	0.107	3	113.5597	0.107	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]2H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]2H){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,3|C<3>}	113.7100	0.000	1	113.7100	0.000	1	113.5597	0.107	3	113.5597	0.107	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CH3){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	113.7850	0.000	1	113.7850	0.000	1	113.5597	0.107	3	113.5597	0.107	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[4,6]-3:C[6]-4:Si-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]Si)(N[6]C[6]S)(H)2	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]HH)(SiC3)	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]Si)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]HH)(SiC3){1|C<3>,1|C<4>,1|S<4>,2|F<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,2|C<3>}	114.4450	1.176	3	114.4450	1.383	3	114.4450	1.383	3	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2	C[6](C[5,6]C[3,5]C[5,6])(C[6]N[6]HH)(CH3)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[5,6]C[3,5]C[5,6])(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>,4|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	113.3800	0.000	1	113.3800	0.000	1	112.4320	1.797	2	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]HH)(CCCH)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]HH)(CCCH){1|C<3>,1|S<4>,4|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	111.4840	0.000	1	111.4840	0.000	1	112.4320	1.797	2	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]2H)(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2{1|C<3>,3|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|C<4>,5|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	113.2370	1.440	2	112.8347	1.522	3	112.8347	1.522	3	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]2H)(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2{3|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]2H)(C[6]N[6]HH){1|S<4>,5|H<1>,7|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	112.0300	0.000	1	112.8347	1.522	3	112.8347	1.522	3	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:B-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]B)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(BC[5]HH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]B)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(BC[5]HH){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	112.5190	0.000	1	112.5190	0.000	1	112.5190	0.000	1	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CF3)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CF3){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:S-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]S)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]S)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	109.3500	0.000	1	109.3500	0.000	1	109.3500	0.000	1	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6]-4:C[6]-4:C-4:	C[6](N[6]C[6,6]C)(C[6]C[6]C)(H)2	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CH3)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C[6](N[6]C[6,6]C)(C[6]C[6]C)(H)2{2|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	113.8610	0.155	3	113.8610	0.024	3	113.8610	0.024	3	112.9185	2.739	14	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:O[6]-2:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[6](N[6]C[5a]C[6])(C[6]O[6]H)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)	N[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)2	C[6](N[6]C[5a]C[6])(C[6]O[6]H)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	109.1360	0.000	1	109.1360	0.000	1	109.1360	0.000	1	108.8150	0.206	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]O[6]H)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)2	C[6](N[6]C[6a]C[6])(C[6]O[6]H)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|O<2>,3|C<3>,4|H<1>}	108.4940	0.000	1	108.4940	0.000	1	108.4940	0.000	1	108.8150	0.206	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:O[6]-2:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]O[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]O[6]H)(N[6]C[6]C)(H)2{1|C<3>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H){1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CCHH){1|O<2>,2|H<1>}	109.1660	0.509	2	109.1660	0.259	2	109.1660	0.259	2	112.2727	13.669	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]O[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(O)	N[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)	C[6](C[6]O[6]O)(N[6]C[6]C)(H)2{3|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(O){2|C<4>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH){1|O<1>,1|O<2>,2|H<1>}	110.7955	0.606	2	110.7955	0.367	2	113.1517	16.838	3	112.2727	13.669	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]O[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCCH)	C[6](C[6]O[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(O){2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCCH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	117.8640	0.000	1	117.8640	0.000	1	113.1517	16.838	3	112.2727	13.669	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:2:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]O[6]O)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(O)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]O)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(O){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	115.8490	0.000	1	115.8490	0.000	1	115.8490	0.000	1	112.2727	13.669	6	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:2:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:N[6]-2:	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)(N[6]C[6])	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)(N[6]C[6]){1|N<3>,3|C<3>,3|H<1>}	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:3:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]C)	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(H)2{2|C<4>,3|C<3>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(H){1|C<3>,1|N<3>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]C){3|C<3>,5|H<1>}	111.4220	0.187	2	111.4220	0.035	2	111.4220	0.035	2	111.4220	0.035	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH){3|C<3>,5|H<1>}	113.3600	0.000	1	113.3600	0.000	1	113.3600	0.000	1	113.3600	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(H)	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(H){1|S<4>,2|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|H<1>,2|C<3>}	111.7355	0.343	2	111.7355	0.118	2	111.7355	0.118	2	111.7355	0.118	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CC)(C[6]C[6]HH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(H)2{4|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<4>,3|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	117.8710	0.000	1	117.8710	0.000	1	117.8710	0.000	1	117.8710	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:2:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:O-2:	C[6](C[6]C[6]H)(N[6]C[6]O)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(OC)	C[6](C[6]C[6]H)(N[6]C[6]O)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|H<1>,2|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(OC){1|C<3>,1|O<2>,2|H<1>}	109.8175	0.892	2	109.8175	0.795	2	109.8175	0.795	2	109.8175	0.795	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)2(CCO)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)2(CCO){2|C<3>,2|H<1>}	109.1790	0.000	1	109.1790	0.000	1	109.1790	0.000	1	112.9185	27.968	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	116.6580	0.000	1	116.6580	0.000	1	116.6580	0.000	1	112.9185	27.968	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)2(CCCH)	C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CCCH){1|C<3>,2|H<1>}	110.2335	1.152	2	110.2335	1.327	2	110.2335	1.327	2	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	109.8960	0.000	1	109.8960	0.000	1	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]Cl)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|Cl<1>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]Cl)(H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	110.6070	0.000	1	110.6070	0.000	1	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	112.6280	0.000	1	112.6280	0.000	1	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|H<1>}	112.9110	0.000	1	112.9110	0.000	1	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	109.9320	0.000	1	110.4960	0.636	2	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|F<1>,1|H<1>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|F<1>,2|H<1>}	111.0600	0.000	1	110.4960	0.636	2	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(H){1|C<4>,1|O<1>,1|S<4>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	114.0210	0.000	1	114.0210	0.000	1	111.5793	2.600	7	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]O)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(O)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]O)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(O){1|S<4>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>}	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(O)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|O<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,2|O<1>}	111.3625	1.194	2	111.3625	1.426	2	111.3625	1.426	2	111.1539	2.165	12	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	3:4:2:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC){1|C<3>,1|O<2>,2|H<1>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6]){4|C<3>,4|H<1>}	109.8840	0.401	5	109.8840	0.161	5	109.8840	0.161	5	109.8840	0.161	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]H)(CC[6a]O)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{1|N<3>,2|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]N[6]H)(CC[6a]O){1|C<4>,2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]HH){2|H<1>,5|C<3>}	111.1750	0.000	1	111.1750	0.000	1	112.1770	2.008	2	112.1770	2.008	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	3:4:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]S[6]S)(CC[6a]O)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{2|C<3>,2|H<1>,2|S<2>}	C[6](C[6]N[6]HH)(C[6]S[6]S)(CC[6a]O){1|C<3>,1|C<4>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]HH){2|H<1>,4|C<3>}	113.1790	0.000	1	113.1790	0.000	1	112.1770	2.008	2	112.1770	2.008	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(H)2{1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(C[6]C[6]HH){2|H<1>,7|C<3>}	112.7186	0.608	7	112.7186	0.370	7	112.7186	0.370	7	112.6457	0.360	8	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:3:4:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:N[6]-3:C-3:	C[6]-4:C[6a]-3:C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]N[6]C)(H)2	C[6](C[6]N[6]HH)(N[6]C[6]S)(CHH)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](N[6]C[6a]C[6])(C[6]N[6]C)(H)2{1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(CHH){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,4|H<1>,5|C<3>}	112.1360	0.000	1	112.1360	0.000	1	112.1360	0.000	1	112.6457	0.360	8	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:H-1:	C[6](C[6]C[6]C)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]HH)2(H){3|C<3>}	114.2810	0.940	4	114.2810	0.884	4	114.2810	0.884	4	114.2810	0.884	4	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:2:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<2>,1|C<3>,1|C<4>}	N[6](C[6]C[6]HH)2(CN){3|C<3>}	111.7915	0.728	2	111.7915	0.529	2	111.7915	0.529	2	111.7915	0.529	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]N)(CC[6a]H)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]N)(CC[6a]H){1|H<1>,3|C<4>}	N[6](C[6]C[6]HH)2(CH3){1|C<4>,1|H<1>,2|C<3>}	111.8400	0.000	1	111.8400	0.000	1	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CCH)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CCH){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CH3){3|C<3>}	111.7407	2.143	3	111.7407	4.592	3	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5]H)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CCHH){3|C<3>}	109.2130	0.018	2	109.2130	0.000	2	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5]H)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CH3){3|C<3>}	110.4715	0.923	2	110.4715	0.852	2	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5a]H)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[5a]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CH3){3|C<3>}	110.9285	1.185	6	110.9285	1.404	6	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CCHH){3|C<3>}	110.7349	0.760	9	110.7349	0.577	9	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CC[6a]CH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CC[6a]CH){3|C<3>}	110.5983	1.164	6	110.5983	1.354	6	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CC[6a]HH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CC[6a]HH){3|C<3>}	110.0178	0.778	8	110.0178	0.606	8	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CH3){3|C<3>}	110.4247	0.851	10	110.7327	1.149	12	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(CH3){2|C<3>,2|H<1>}	112.2725	0.658	2	110.7327	1.149	12	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(COO)	N[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)2(CCHH){1|H<1>,3|C<3>}	113.1090	0.000	1	113.1090	0.000	1	110.6850	1.312	50	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CHH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CHH){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	109.4780	1.151	2	109.4780	1.325	2	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH){1|C<4>,1|H<1>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	110.0360	0.000	1	109.9015	0.036	2	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	109.7670	0.000	1	109.9015	0.036	2	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CC[6a]H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CC[6a]H){1|C<3>,1|C<4>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	112.2655	0.090	2	112.2655	0.008	2	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CHH)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CHH){1|S<4>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	112.5920	0.368	2	112.5920	0.135	2	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CHO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CHO){1|C<3>,1|C<4>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	111.4830	0.000	1	111.4830	0.000	1	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CC[6a]H){1|C<3>,1|C<4>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	109.5762	2.299	6	109.5762	5.283	6	110.4943	3.700	15	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]N)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]N)(NOO)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCCH)	C[6](C[6]C[6]N)(N[6]C[6]C)(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6]HH)(C[6]N[6]N)(NOO){3|C<4>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCCH){1|C<3>,1|C<4>,1|N<3>}	108.0030	0.000	1	108.0030	0.000	1	109.9100	7.273	2	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]N)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]N[6]N)(NOO)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]HH)	C[6](C[6]C[6]N)(N[6]C[6]C)(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6]HH)(C[6]N[6]N)(NOO){3|C<4>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>}	111.8170	0.000	1	111.8170	0.000	1	109.9100	7.273	2	110.6191	1.891	67	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	3:4:2:	N[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]O)(CH3)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(H)2{1|C<4>,1|O<2>,2|C<3>}	C[6](C[6]N[6]HH)(C[6]C[6]O)(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	110.1780	0.000	1	110.1780	0.000	1	110.1780	0.000	1	110.1780	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	3:4:3:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	N[6]-3:C[6]-4:C-3:	C[6](C[6]C[6]C)(N[6]N[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCHH)	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	C[6](C[6]C[6]C)(N[6]N[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCHH){1|C<3>,1|N<3>,2|H<1>}	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	104.4290	1.657	2	104.4290	2.747	2	104.4290	2.747	2	104.4290	2.747	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:2:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:S-4:N[6]-2:	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CH3)	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2{1|C<3>,1|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CH3){1|C<3>,1|N<2>,1|S<4>}	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<4>,2|C<3>}	108.4200	0.000	1	108.9400	0.541	2	108.9400	0.541	2	108.9400	0.541	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:2:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:S-4:N[6]-2:	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]H)(CH3)	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2{1|C<3>,1|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,1|S<4>}	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<3>,2|C<4>}	109.4600	0.000	1	108.9400	0.541	2	108.9400	0.541	2	108.9400	0.541	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CC3)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CC3){1|C<4>,1|O<1>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>}	111.0980	0.000	1	111.0980	0.000	1	112.4280	1.758	10	112.4280	1.758	10	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CCHH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CCHH){1|H<1>,1|S<4>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	111.2880	0.000	1	111.2880	0.000	1	112.4280	1.758	10	112.4280	1.758	10	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){1|C<3>,1|C<4>,1|O<2>,1|S<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	112.5757	1.325	7	112.5757	1.756	7	112.4280	1.758	10	112.4280	1.758	10	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]N[6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	113.8640	0.000	1	113.8640	0.000	1	112.4280	1.758	10	112.4280	1.758	10	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:1:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[3,6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[3,6]O)(N[6]C[6]S)(H)2	C[6](C[3,6]C[3,6]C[6a]C[3])(C[6]N[6]HH)(O)	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3,6]O)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[6a]C[3])(C[6]N[6]HH)(O){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,3|C<4>}	113.6400	0.000	1	113.6400	0.000	1	113.6400	0.000	1	113.6400	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-3:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHH)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHH){1|C<3>,1|H<1>,1|S<4>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	108.8420	0.000	1	108.8420	0.000	1	108.8420	0.000	1	108.8420	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:1:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:S[6]-4:H-1:	C[6](C[6]C[6]C)(N[6]S[6]H)(H)2	C[6](C[6]N[6]HH)2(CC[6a]H)	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H)	C[6](C[6]C[6]C)(N[6]S[6]H)(H)2{1|N<3>,2|H<1>,2|O<1>}	C[6](C[6]N[6]HH)2(CC[6a]H){1|C<4>,1|H<1>,1|S<4>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H){1|C<3>,2|C<4>}	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[5,6]C)(N[6]C[6]C)(H)2	C[6](C[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[6]HH)2(CH3)	C[6](C[6]C[5,6]C)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>,3|C<4>}	N[6](C[6]C[6]HH)2(CH3){1|C<3>,1|H<1>,2|C<4>}	111.6070	1.452	2	111.6070	2.109	2	111.6070	2.109	2	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]HH)(CHH)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]HH)(CHH){1|S<4>,3|C<4>,3|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	107.8740	0.000	1	107.8740	0.000	1	107.8740	0.000	1	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6]C)(N[6]C[6,6]C)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6,6]C)(N[6]C[6,6]C)(H)2{1|N<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	111.8063	1.748	3	111.8063	3.055	3	111.8063	3.055	3	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH){1|C<3>,1|S<4>,2|H<1>,3|C<4>}	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	112.9070	0.000	1	113.9295	2.091	2	113.9295	2.091	2	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH){1|C<3>,1|C<4>,1|O<1>,1|S<4>,2|H<1>}	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	114.9520	0.000	1	113.9295	2.091	2	113.9295	2.091	2	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]F)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]F){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	110.0367	0.600	4	110.0367	0.360	4	110.1950	0.395	5	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]N)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]N){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	110.8280	0.000	1	110.8280	0.000	1	110.1950	0.395	5	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(CC[5,6]HH)(C[6]C[6]H)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(CC[5,6]HH)(C[6]C[6]H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH){1|C<3>,3|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>}	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[5,6]HH)(C[6]N[6]HH)(CC[6a]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(C[6]N[6]HH)(CC[6a]H){1|C<3>,1|S<4>,2|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	109.0680	1.508	3	109.0680	2.273	3	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6]CC)(C[6]N[6]HH)(CC[6a]Cl)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]N[6]HH)(CC[6a]Cl){1|H<1>,1|S<4>,2|C<4>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	113.8370	0.000	1	113.8370	0.000	1	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CC[6a]C)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CC[6a]C){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	112.9780	0.000	1	112.9780	0.000	1	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CHH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CHH){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	109.5750	0.000	1	109.5750	0.000	1	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(CCH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(CCH){1|B<4>,1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	110.5140	0.000	1	110.5140	0.000	1	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(CHH)	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(CHH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	109.4030	0.000	1	109.4030	0.000	1	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)2(CC[6a]H)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)2(CC[6a]H){1|C<4>,2|S<4>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	111.3765	0.460	2	111.3765	0.212	2	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)2(CHH)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)2(CHH){1|C<4>,2|S<4>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	109.7490	2.707	2	109.7490	7.327	2	110.4802	3.657	12	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:S[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]S[6]C)(H)2	C[6](C[6]N[6]HH)2(CC[6a]H)	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH)	C[6](C[6]C[6]C)(N[6]S[6]C)(H)2{1|N<3>,2|H<1>,2|O<1>}	C[6](C[6]N[6]HH)2(CC[6a]H){1|C<4>,1|H<1>,1|S<4>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	111.0366	3.871	28	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:2:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:O-2:H-1:	N[6]-3:C[6]-4:O-1:	C[5,6]-3:C[6]-4:C-4:	C[6](N[6]C[5,6]C)(C[6]N[6]O)(OH)(H)	C[6](N[6]C[5,6]C)(C[6]N[6]HO)(O)	N[6](C[5,6]C[5,6]N[5])(C[6]C[6]HO)(CC[6a]CH)	C[6](N[6]C[5,6]C)(C[6]N[6]O)(OH)(H){1|C<3>,1|C<4>,1|N<3>}	C[6](N[6]C[5,6]C)(C[6]N[6]HO)(O){1|C<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]C[6]HO)(CC[6a]CH){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	113.3270	0.000	1	113.3270	0.000	1	113.3270	0.000	1	112.6620	0.884	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:2:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:O-2:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(OH)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]HO)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(OH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]N[6]HO)(O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	111.9970	0.000	1	111.9970	0.000	1	111.9970	0.000	1	112.6620	0.884	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:2:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:O-2:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(OH)(H)	C[6](C[6]N[6]HO)(C[6]C[6]H)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(OH)(H){2|C<3>,2|H<1>}	C[6](C[6]N[6]HO)(C[6]C[6]H)(H){1|C<4>,1|O<1>,1|S<4>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	3:3:4:	4:4:4:	C[6]-3:C[6a]-3:N[6]-3:H-1:	C[5]-3:C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6,6a]C[5])(C[6a]C[6a]2)(N[6]C[6]C)(H)	C[6](C[5]C[5,5,6]C[5,6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CC[6a]HH)	C[6](C[6]C[6,6a]C[5])(C[6a]C[6a]2)(N[6]C[6]C)(H){1|C<4>,4|H<1>,5|C<3>}	C[6](C[5]C[5,5,6]C[5,6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H){2|H<1>,4|C<4>,6|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CC[6a]HH){5|C<3>}	110.9970	0.000	1	110.9970	0.000	1	110.9970	0.000	1	110.9970	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-3:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCS)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCS)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]N[6]CH)(O){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	3:4:1:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]O[6]O)(H)	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]O[6]O)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(O){1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	108.5990	0.000	1	108.5990	0.000	1	108.5990	0.000	1	108.5990	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6a]2C[6])(C[6]C[6]CH)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCH)(H){1|C<4>,2|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<4>,3|H<1>}	N[6](C[6]C[6a]2C[6])(C[6]C[6]CH)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	113.8225	2.958	2	113.8225	8.749	2	113.8225	8.749	2	113.8225	8.749	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:4:2:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:O-2:	C[6](C[5a]C[5a]2)(C[6]O[6]O)(N[6]C[6]O)(H)	C[6](C[6]C[5a]N[6]H)(O[6]C[6])(O)	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(OH)	C[6](C[5a]C[5a]2)(C[6]O[6]O)(N[6]C[6]O)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6]C[5a]N[6]H)(O[6]C[6])(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(OH){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	113.1920	0.000	1	113.1920	0.000	1	113.7717	0.258	3	113.7717	0.258	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:4:2:	C[5a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:O-2:	C[6](C[5a]C[5a]N[5a])(C[6]O[6]O)(N[6]C[6]O)(H)	C[6](C[6]C[5a]N[6]H)(O[6]C[6])(O)	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(OH)	C[6](C[5a]C[5a]N[5a])(C[6]O[6]O)(N[6]C[6]O)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[5a]N[6]H)(O[6]C[6])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(OH){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	114.0615	0.111	2	114.0615	0.012	2	113.7717	0.258	3	113.7717	0.258	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]2)(C[6]O[6]O)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6a]C[6a]2)(C[6]O[6]O)(N[6]C[6]C)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(O){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[6a]HH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	108.9920	0.000	1	108.9920	0.000	1	111.6120	13.729	2	111.6120	13.729	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:2:1:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]2)(C[6]O[6]O)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CH3)	C[6](C[6a]C[6a]2)(C[6]O[6]O)(N[6]C[6]C)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(O){1|H<1>,2|C<4>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	114.2320	0.000	1	114.2320	0.000	1	111.6120	13.729	2	111.6120	13.729	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	3:4:4:	C[5a]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]C)(C[6]N[6]O)(H)	C[6](C[6]C[5a]N[6]H)(N[6]C[6,6a]H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CC[6a]HH)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]C)(C[6]N[6]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[5a]N[6]H)(N[6]C[6,6a]H)(O){1|C<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	110.2900	0.828	3	110.2900	0.686	3	110.2900	0.686	3	110.2900	0.686	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:4:1:	C[5a]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:H-1:	C[6](C[5a]C[5a]N[5a])(N[6]C[6,6]H)(C[6]N[6]O)(H)	C[6](C[6]C[5a]N[6]H)(N[6]C[6,6]H)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a]C[6]H)(H)	C[6](C[5a]C[5a]N[5a])(N[6]C[6,6]H)(C[6]N[6]O)(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[5a]N[6]H)(N[6]C[6,6]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a]C[6]H)(H){1|C<3>,1|O<1>,2|C<4>,2|N<3>,3|H<1>}	110.7610	0.000	1	110.7610	0.000	1	110.7610	0.000	1	110.7610	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H){3|C<3>,5|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	111.7290	0.000	1	111.7290	0.000	1	111.4885	0.116	2	111.4885	0.116	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:1:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H){1|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	111.2480	0.000	1	111.2480	0.000	1	111.4885	0.116	2	111.4885	0.116	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:2:	3:4:1:	C[6]-3:N[6]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6,6a]){1|O<2>,2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(H){1|H<1>,1|N<2>,5|C<3>}	106.0070	0.000	1	106.0070	0.000	1	106.0070	0.000	1	106.0070	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:2:	4:3:4:	C[6]-3:C[6a]-3:N[6]-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6]-4:C[6]-3:S-4:	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6])	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]S)(H){3|H<1>,5|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(N[6]C[6]){1|S<4>,2|H<1>,6|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|N<2>,4|C<3>}	108.1040	0.000	1	108.1040	0.000	1	108.1040	0.000	1	108.1040	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:2:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:N[6]-3:N-2:	C[6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]2)(C[6]N[6]N)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(NC[6a])	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CH3)	C[6](C[6a]C[6a]2)(C[6]N[6]N)(N[6]C[6]C)(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(NC[6a]){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CH3){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|C<4>,4|C<3>}	107.6380	0.000	1	107.6380	0.000	1	107.9595	0.207	2	107.9595	0.207	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|H<1>,4|C<3>}	108.2810	0.000	1	108.2810	0.000	1	107.9595	0.207	2	107.9595	0.207	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:2:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6a]-3:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CN[6]O)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CN[6]O){1|O<2>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6]){4|H<1>,6|C<3>}	108.5500	0.000	1	108.5500	0.000	1	107.8260	1.048	2	107.8260	1.048	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:3:2:	N[6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6a]-3:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|O<2>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6]){3|H<1>,7|C<3>}	107.1020	0.000	1	107.1020	0.000	1	107.8260	1.048	2	107.8260	1.048	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:1:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)2(H){1|H<1>,1|S<2>,6|C<3>}	108.8910	0.309	3	108.8910	0.096	3	108.8910	0.096	3	108.8910	0.096	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6]-3:C[6a]-3:N[6]-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(C[6]C[6]C)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(N[6]C[6]C)(H){3|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(C[6]C[6]C){3|C<4>,3|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	112.4755	1.186	2	112.4755	1.406	2	112.4755	1.406	2	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]N[6a])(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(CH3)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]C)(N[6]C[6]C)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	N[6](C[6]C[6a]C[6]H)2(CH3){1|H<1>,2|N<2>,5|C<3>}	112.6330	0.000	1	112.5207	0.115	10	112.5207	0.115	10	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]N[6a])(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(CH3)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	N[6](C[6]C[6a]C[6]H)2(CH3){1|H<1>,2|N<2>,5|C<3>}	112.9120	0.000	1	112.5207	0.115	10	112.5207	0.115	10	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]N[6a])(C[6]C[6]C)(N[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(CH3)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	N[6](C[6]C[6a]C[6]H)2(CH3){1|H<1>,2|N<2>,5|C<3>}	112.4578	0.346	8	112.5207	0.115	10	112.5207	0.115	10	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CC[6a]O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CC[6a]O){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	110.4430	0.000	1	110.4430	0.000	1	110.6462	0.128	6	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	111.0780	0.000	1	111.0780	0.000	1	110.6462	0.128	6	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO){2|H<1>,6|C<3>}	110.5890	0.365	4	110.5890	0.133	4	110.6462	0.128	6	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:N[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6]C)(C[6]C[6]C)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]C)(CCC)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CC[6a]HH)	C[6](C[6a]C[6a]2)(N[6]C[6,6]C)(C[6]C[6]C)(H){2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]C)(CCC){2|C<3>,3|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CC[6a]HH){2|C<4>,2|H<1>,4|C<3>}	110.1340	0.000	1	110.1340	0.000	1	110.1340	0.000	1	111.7984	1.108	19	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(CCC)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(CH3)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCC)(H){1|C<3>,3|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(CH3){1|C<3>,1|C<4>,1|S<4>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	112.5100	0.100	2	112.5100	0.010	2	112.5100	0.010	2	111.9020	1.114	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:3:4:	4:4:4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CClHH)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CClHH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	110.6860	0.000	1	110.6860	0.000	1	110.6860	0.000	1	111.9020	1.114	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:1:	4:4:3:	3:4:1:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C[3]-3:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H)	C[6](C[6]C[6,6a]C[6a]2)(C[6]N[6]CH)(C[3]C[3]2)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H){2|C<4>,4|C<3>}	C[6](C[6]C[6,6a]C[6a]2)(C[6]N[6]CH)(C[3]C[3]2){1|H<1>,4|C<4>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H){1|C<4>,1|H<1>,3|C<3>}	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:2:	3:4:1:	4:3:2:	C[6]-3:C[6a]-3:N[6]-3:O-2:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:O-2:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]O)(OH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]O)(O)	N[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]O)(OC)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]O)(OH){1|O<1>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]O)(O){1|H<1>,1|O<2>,5|C<3>}	N[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]O)(OC){1|O<1>,4|C<3>}	110.2400	0.000	1	110.2400	0.000	1	110.2400	0.000	1	110.2400	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:3:	3:4:1:	3:4:4:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]2N[6])(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H){4|H<1>,7|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]2N[6])(H){1|S<4>,8|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO){2|H<1>,7|C<3>}	108.3190	0.000	1	108.3190	0.000	1	108.3190	0.000	1	108.3190	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:3:	4:3:1:	3:4:4:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H)	C[6](C[6]C[6a]2N[6])(C[6]C[6,6a]S)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H){1|S<2>,4|H<1>,6|C<3>}	C[6](C[6]C[6a]2N[6])(C[6]C[6,6a]S)(H){1|S<4>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO){2|H<1>,7|C<3>}	108.4260	0.000	1	108.4260	0.000	1	108.4260	0.000	1	108.4260	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:4:	3:4:1:	3:4:1:	N[6]-3:C[6a]-3:C[6]-3:C-4:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]H)(CH3)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]H)(CH3){2|H<1>,5|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H){1|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H){1|C<2>,1|H<1>,5|C<3>}	107.5450	0.000	1	107.4215	0.031	2	107.4215	0.031	2	107.4215	0.031	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:4:	3:4:1:	3:4:1:	N[6]-3:C[6a]-3:C[6]-3:C-4:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]H)(CH3)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]H)(CH3){2|H<1>,5|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H){1|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(H){2|H<1>,5|C<3>}	107.2980	0.000	1	107.4215	0.031	2	107.4215	0.031	2	107.4215	0.031	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:3:4:	4:2:1:	3:4:1:	C[5a]-3:N[6]-3:C[6]-3:C-4:	C[6]-4:O[6]-2:O-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[5a]C[5a]N[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(CF3)	C[6](C[6]C[5a]N[6]C)(O[6]C[6,6a])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)(H)	C[6](C[5a]C[5a]N[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(CF3){2|H<1>,4|C<3>}	C[6](C[6]C[5a]N[6]C)(O[6]C[6,6a])(O){1|H<1>,1|N<3>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	109.2700	0.000	1	109.2700	0.000	1	109.2700	0.000	1	109.2700	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	2:4:1:	3:4:4:	N[6]-3:C[6]-3:P-4:H-1:	O[6]-2:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(PO3)(H)	C[6](O[6]C[6,6a])(C[6]N[6]HP)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(PO3)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]N[6]HP)(O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(CC[6a]HH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	110.1990	0.000	1	110.1990	0.000	1	110.1990	0.000	1	110.1990	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]N[6,6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)	C[6](C[6]N[6,6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|O<1>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	113.6180	0.000	1	113.6180	0.000	1	113.6180	0.000	1	113.0100	0.739	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	N[5,6]-3:C[6]-4:H-1:	C[6](N[6]N[5,6]H)(C[6]C[6]H)(CH3)(H)	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)	C[6](N[6]N[5,6]H)(C[6]C[6]H)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[5,6]H)(C[6]N[6]CH)(H){1|C<4>,1|N<3>,2|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	112.4020	0.000	1	112.4020	0.000	1	112.4020	0.000	1	113.0100	0.739	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H)	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,1|H<1>,1|N<2>,3|C<4>}	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>}	109.1000	0.148	2	108.8570	0.087	4	108.8570	0.087	4	108.4672	0.825	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H)	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O)	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](N[6,6]N[6,6]C[6])(C[6]N[6]CH)(O){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	N[6](C[6]N[6,6]O)(C[6]C[6]CH)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>}	108.6140	0.048	2	108.8570	0.087	4	108.8570	0.087	4	108.4672	0.825	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CCHS)(H)	C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH)	C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CCHS)(H){1|C<4>,2|C<3>}	C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	106.9080	0.000	1	106.9080	0.000	1	106.9080	0.000	1	108.4672	0.825	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]CH)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	115.6400	0.000	1	115.6400	0.000	1	115.6400	0.000	1	115.8330	0.074	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(O){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	115.8330	0.074	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H)	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	112.2020	0.000	1	112.2020	0.000	1	112.2020	0.000	1	111.9345	0.143	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:1:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	N[3,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]N[3,6]O)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O)	N[6](C[6]C[3,6]CH)(C[6]C[6]CH)(CC[6a]HH)	C[6](C[6]N[3,6]O)(N[6]C[6]C)(CC[6a]HH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O){2|C<4>,3|H<1>}	N[6](C[6]C[3,6]CH)(C[6]C[6]CH)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.6670	0.000	1	111.6670	0.000	1	111.6670	0.000	1	111.9345	0.143	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:3:	3:4:2:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6a]-3:C[6]-4:O[6]-2:	C[6](C[6]C[6a]C[6])(N[6]C[6a]O[6])(CH3)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(C[6]C[6]H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])	C[6](C[6]C[6a]C[6])(N[6]C[6a]O[6])(CH3)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(C[6]C[6]H){1|O<2>,3|H<1>,4|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6]){3|H<1>,5|C<3>}	107.4530	0.000	1	107.4530	0.000	1	107.4530	0.000	1	107.4530	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:C-4:	C[6](N[6]C[6,6a]C)(C[6]C[6]C)(CH3)(H)	C[6](C[6]C[6,6a]C)(C[6]N[6]CH)(CNO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CH3)	C[6](N[6]C[6,6a]C)(C[6]C[6]C)(CH3)(H){1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]CH)(CNO){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CH3){1|H<1>,4|C<3>}	111.0840	0.496	2	111.0840	0.246	2	111.0840	0.246	2	111.0840	0.246	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CC[6a]HH)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(C[6]C[6]C)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(C[6]C[6]C){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	112.3745	0.312	4	112.3745	0.097	4	112.2376	0.167	5	112.2376	0.167	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:3:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CHHO)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(C[6]C[6]C)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CHHO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(C[6]C[6]C){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	111.6900	0.000	1	111.6900	0.000	1	112.2376	0.167	5	112.2376	0.167	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]CH)(CCHH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H){3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]CH)(CCHH){1|S<4>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	111.5610	0.766	3	111.5610	0.586	3	111.5610	0.586	3	111.5610	0.586	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[4,6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCCH)(H)	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCCH)(H){2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|C<4>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	112.5260	0.000	1	112.5260	0.000	1	112.5185	0.471	8	112.5185	0.471	8	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[4,6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|C<4>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	111.8607	0.246	3	111.9437	0.068	4	112.5185	0.471	8	112.5185	0.471	8	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[4,6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	112.1930	0.000	1	111.9437	0.068	4	112.5185	0.471	8	112.5185	0.471	8	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	3:4:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[4,6]-3:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CC[6a]HH)(H)	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4])(C[6]N[6]CH)(CCHH){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|C<4>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	113.2823	0.107	3	113.2823	0.011	3	112.5185	0.471	8	112.5185	0.471	8	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6a]-3:C[6]-4:N[6]-2:	C[6](N[6]C[6a]N[6])(C[6]O[6]O)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6])	C[6](N[6]C[6a]N[6])(C[6]O[6]O)(CC[6a]HH)(H){3|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|N<2>,2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	108.3640	0.000	1	108.3640	0.000	1	108.3640	0.000	1	108.3640	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]N[6])(O)	N[6](C[6]C[6]CH)(C[6]N[6]O)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(O[6]N[6])(O){1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(H){1|C<4>,1|O<1>,1|O<2>}	108.6350	1.946	2	108.6350	3.787	2	108.6350	3.787	2	108.6350	3.787	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(O[6]C[6,6])(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6,6])(O){1|H<1>,3|C<4>}	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H){1|O<1>,1|O<2>,2|C<4>}	116.0610	0.000	1	116.0610	0.000	1	109.7740	13.630	5	109.7740	13.630	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H){1|C<3>,2|C<4>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<4>,3|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]CH)(H){1|O<1>,1|O<2>,2|H<1>}	108.8570	0.000	1	108.8570	0.000	1	109.7740	13.630	5	109.7740	13.630	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6a]2C[6])(C[6]C[6]CH)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,2|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<4>,3|H<1>}	N[6](C[6]C[6a]2C[6])(C[6]C[6]CH)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	109.5840	0.000	1	109.5840	0.000	1	109.7740	13.630	5	109.7740	13.630	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|C<4>,2|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){1|C<4>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]CH)(H){1|H<1>,1|O<1>,1|O<2>}	107.1840	0.837	2	107.1840	0.701	2	109.7740	13.630	5	109.7740	13.630	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:1:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]O[6]O)(N[6]C[6]C)(CH3)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[5a]CH)	C[6](C[6]O[6]O)(N[6]C[6]C)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(O){2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[5a]CH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:3:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:O[6]-2:C-3:	C[6a]-3:C[6]-4:N[6]-2:	C[6](N[6]C[6a]N[6])(C[6]O[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6])	C[6](N[6]C[6a]N[6])(C[6]O[6]C)(CC[6a]HH)(H){3|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(CCH){1|C<3>,1|C<4>,1|N<2>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	105.6950	0.000	1	106.6970	2.008	2	106.6970	2.008	2	106.6970	2.008	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:2:3:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:O[6]-2:C-3:	C[6a]-3:C[6]-4:N[6]-2:	C[6](N[6]C[6a]N[6])(C[6]O[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6])	C[6](N[6]C[6a]N[6])(C[6]O[6]C)(CC[6a]HH)(H){3|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(CCH){1|N<2>,2|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]){1|O<2>,2|H<1>,4|C<3>}	107.6990	0.000	1	106.6970	2.008	2	106.6970	2.008	2	106.6970	2.008	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:2:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:O[6]-2:C-3:	C[6](C[6]C[6]H)(N[6]O[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]Br)(H)	N[6](C[6]C[6]CH)(O[6]C[6])(COO)	C[6](C[6]C[6]H)(N[6]O[6]C)(CCHH)(H){1|Br<1>,1|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]Br)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N[6](C[6]C[6]CH)(O[6]C[6])(COO){1|C<3>,1|N<3>,2|H<1>}	107.7140	0.000	1	107.7140	0.000	1	107.7140	0.000	1	107.7140	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:N[6]-3:H-1:	C[6](C[6]C[6]H)(N[6]N[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]C)(H)	N[6](C[6]C[6]CH)(N[6]C[6]C)(H)	C[6](C[6]C[6]H)(N[6]N[6]H)(CCHH)(H){1|C<3>,2|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]C)(H){1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]C[6]CH)(N[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	111.4595	0.344	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	111.4595	0.344	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:2:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-3:O-2:	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]O)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(OC)	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C[6](C[6]N[6]CH)(N[6]C[6]O)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(OC){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:S[6]-3:S-4:	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|S<3>,1|S<4>}	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	111.8310	0.000	1	110.8895	1.773	2	110.8895	1.773	2	110.8895	1.773	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:3:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:S[6]-3:S-4:	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|S<3>,1|S<4>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	109.9480	0.000	1	110.8895	1.773	2	110.8895	1.773	2	110.8895	1.773	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	111.8280	0.000	1	111.8280	0.000	1	111.8280	0.000	1	111.8280	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:3:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:	C[6](C[6]C[6]H)(N[6]C[6]N)(CC3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6]H)(N[6]C[6]N)(CC3)(H){1|C<4>,3|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	110.5730	0.000	1	110.5730	0.000	1	110.5730	0.000	1	110.5730	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[6a]HH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)2(CC[6a]HH)	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){2|C<4>,2|H<1>}	N[6](C[6]C[6]CH)2(CC[6a]HH){1|C<3>,3|H<1>}	112.6460	0.000	1	112.6460	0.000	1	112.6460	0.000	1	110.6022	2.809	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]C)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]C)(H){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	111.2745	0.622	2	111.2745	0.386	2	110.0913	2.005	4	110.6022	2.809	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|S<3>,1|S<4>}	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,1|S<3>,2|H<1>}	108.9080	0.171	2	108.9080	0.029	2	110.0913	2.005	4	110.6022	2.809	5	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:2:	4:4:2:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:O-2:	C[6]-4:C-4:O[6]-2:	C[6](C[6]C[6]O)(N[6]O[6]C)(CC[5]HO)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(OC)	N[6](C[6]C[6]CH)(CC[6a]HH)(O[6]C[6])	C[6](C[6]C[6]O)(N[6]O[6]C)(CC[5]HO)(H){1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(OC){1|C<4>,1|O<2>,2|H<1>}	N[6](C[6]C[6]CH)(CC[6a]HH)(O[6]C[6]){1|C<3>,1|O<2>,2|H<1>}	113.3255	0.313	2	113.3255	0.098	2	113.3255	0.098	2	113.3255	0.098	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	3:4:2:	N[6]-3:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6]-4:O[6]-2:	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(CCHH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(CHN)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(CHN){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6]){1|C<4>,3|H<1>,4|C<3>}	106.6390	0.000	1	106.6390	0.000	1	106.6390	0.000	1	106.6390	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:3:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(CH3)(H)	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	111.0590	0.000	1	111.0590	0.000	1	111.0590	0.000	1	111.0590	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(CCCH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(CClHH)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCCH)(H){1|C<4>,3|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(CClHH){1|C<4>,1|S<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:4:3:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:	C[6](C[6]C[6]C)(N[6]C[6]C)(CCHH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CSiH)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6]C)(N[6]C[6]C)(CCHH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CSiH){2|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:1:	4:4:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[4,6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	C[6](C[4,6]C[4,6]C[4]H)(C[6]N[6]CH)(CCHH)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,3|H<1>}	C[6](C[4,6]C[4,6]C[4]H)(C[6]N[6]CH)(CCHH){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|C<4>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,3|C<4>}	112.9490	0.000	1	112.9490	0.000	1	112.9490	0.000	1	112.9490	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:3:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:C-3:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO)	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO){3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H){1|H<1>,4|C<3>}	109.1820	0.000	1	109.1467	0.019	3	109.1467	0.019	3	109.1467	0.019	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:3:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:C-3:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO)	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO){3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H){2|H<1>,3|C<3>}	109.1290	0.192	2	109.1467	0.019	3	109.1467	0.019	3	109.1467	0.019	3	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:3:	3:4:1:	4:4:1:	N[6]-3:C[6]-3:C-4:C-3:	N[6]-3:C[6]-4:O-1:	C[6,6]-4:C[6]-4:H-1:	C[6](N[6]C[6,6]H)(C[6]N[6]O)(CH3)(CNS)	C[6](N[6]C[6,6]H)(C[6]N[6]CC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)	C[6](N[6]C[6,6]H)(C[6]N[6]O)(CH3)(CNS){2|C<4>,2|H<1>}	C[6](N[6]C[6,6]H)(C[6]N[6]CC)(O){2|C<4>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:3:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-4:C-3:	C[6]-4:O[6]-2:H-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]H)(N[6]C[6]H)(CH3)(CNO)	C[6](C[6]N[6]CC)(O[6]C[6])(H)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(H)	C[6](C[6]O[6]H)(N[6]C[6]H)(CH3)(CNO){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(H){1|C<4>,1|H<1>,1|O<1>}	N[6](C[6]C[6]CC)(C[6]C[6]CH)(H){1|H<1>,1|O<1>,1|O<2>}	110.9635	0.155	2	110.9635	0.024	2	110.9635	0.024	2	110.9635	0.024	2	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:3:	4:3:1:	4:4:4:	C[6]-3:N[6]-3:C-4:C-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(CNS)	C[6](C[6]N[6]CC)(N[6]C[6]H)(O)	N[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(CNS){1|C<4>,3|H<1>}	C[6](C[6]N[6]CC)(N[6]C[6]H)(O){2|C<4>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH){1|N<3>,1|O<1>,2|H<1>}	111.2790	0.000	1	111.2790	0.000	1	111.2790	0.000	1	111.2790	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:4:	3:4:1:	3:4:1:	N[6]-3:C[6]-3:C-4:C-4:	C[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)2	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(C[6]N[6]CC)(H){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H){2|H<1>,3|C<3>}	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:3:4:4:	4:2:1:	4:4:1:	C[6]-3:N[6]-3:C-4:C-4:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:H-1:	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]CH)(CF3)	C[6](C[6]N[6]CC)(O[6]C[6])(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CC)(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CC[6a]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(O){1|C<4>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CC)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:3:1:	4:3:2:	4:4:2:	C[5]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	C[6]-4:C-4:O[6]-2:	C[6](C[5]C[5]O[5]H)(C[6]C[6]O)(N[6]O[6]C)(H)	C[6](C[6]C[5]N[6]H)(C[6]C[6]H)(OC)	N[6](C[6]C[5]C[6]H)(CC[6a]HH)(O[6]C[6])	C[6](C[5]C[5]O[5]H)(C[6]C[6]O)(N[6]O[6]C)(H){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5]N[6]H)(C[6]C[6]H)(OC){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	N[6](C[6]C[5]C[6]H)(CC[6a]HH)(O[6]C[6]){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	109.9750	0.000	1	109.9750	0.000	1	109.9750	0.000	1	109.9750	0.000	1	111.4079	4.455	420	111.0930	5.016	551
466	762	856	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:3:1:	4:3:3:	4:4:4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:S-4:	C[6](C[6]C[6]2H)(C[6]C[6]C)(N[6]C[6]S)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]O)(COO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]2H)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]O)(COO){1|S<4>,3|C<4>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO){2|C<4>,3|H<1>,4|C<3>}	109.6255	1.265	2	109.6255	1.600	2	109.6255	1.600	2	109.6255	1.600	2	111.4079	4.455	420	111.0930	5.016	551