486	762	762	0:SP3_SP2_SP2	C[3,6,6]	C[6]	C[6]	4:2:3:3:	4:4:1:	4:3:1:	C[3,6,6]-4:O[3]-2:C[6]-3:C[6]-3:	C[3,6,6]-4:C[6]-4:O-1:	C[3,6,6]-4:C[6]-3:O-1:	C[3,6,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)2	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O)	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6]C)(O)	C[3,6,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6]C)(O){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	118.9260	0.000	1	118.9260	0.000	1	118.9260	0.000	1	118.9260	0.000	1	118.9260	0.000	1	118.9260	0.000	1
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	3:3:4:4:	3:4:3:	4:4:1:	C[6]-3:C[6]-3:C[3]-4:C[3]-4:	C[6]-3:C[3,6]-4:C[6a]-3:	C[4,5,6]-4:C[3,6]-4:O-1:	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2	C[6](C[6]C[4,5,6]C[6a])(C[3,6]C[3]2C[6])(C[6a]C[6a]2)	C[6](C[4,5,6]C[4,5,6]C[4]O[5])(C[3,6]C[3]2C[6])(O)	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2{1|O<2>,2|C<4>,3|C<3>}	C[6](C[6]C[4,5,6]C[6a])(C[3,6]C[3]2C[6])(C[6a]C[6a]2){1|O<1>,2|C<4>,5|C<3>,6|H<1>}	C[6](C[4,5,6]C[4,5,6]C[4]O[5])(C[3,6]C[3]2C[6])(O){1|C<4>,4|C<3>,6|H<1>}	118.6920	0.000	1	118.6920	0.000	1	118.6920	0.000	1	118.6920	0.000	1	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	3:4:3:2:	4:3:1:	4:3:1:	C[6]-3:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[5,6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	C[6](C[3,6]C[3]C[6]O[3])(C[5,6]C[5,6]C[5])(H)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5,6]H)(O)	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[5,6]C[5,6]C[5])(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5,6]H)(O){1|C<3>,1|N<3>,3|H<1>}	119.2990	0.000	1	119.2990	0.000	1	119.2990	0.000	1	119.2990	0.000	1	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:3:3:2:	4:4:3:	4:3:1:	C[3]-4:C[6]-3:C[6]-3:O[3]-2:	C[3,6]-4:C-4:C[6]-3:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3])	C[6](C[3,6]C[3]C[6]O[3])(CC[5,6]HH)(C[6]C[6]H)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]H)(H)	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(CC[5,6]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	117.3460	0.000	1	117.3460	0.000	1	117.3460	0.000	1	117.3460	0.000	1	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:3:3:3:	4:3:3:	4:3:1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3,6]-4:C[6]-3:C-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(CHH)	C[6](C[3,6]C[3]2C[6])(N[6]C[6a]C[6])(O)	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(CHH){1|N<3>,1|O<1>,5|H<1>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6a]C[6])(O){4|C<3>,5|H<1>}	119.0270	0.000	1	119.0270	0.000	1	119.0270	0.000	1	119.0270	0.000	1	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O)	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2{1|C<4>,2|C<3>}	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	117.0850	0.000	1	117.6880	0.727	2	117.6880	0.727	2	117.6880	0.727	2	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O)	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2{1|C<4>,2|C<3>}	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3]2C[6])(O[6]C[6])(O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	118.2910	0.000	1	117.6880	0.727	2	117.6880	0.727	2	117.6880	0.727	2	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6]C[6]H)2	C[6](C[3,6]C[3,5]C[3]C[6])(C[6]C[6]C)(H)	C[6](C[3,6]C[3,5]C[3]C[6])(C[6]C[6]C)(H)	C[3,6](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6]C[6]H)2{1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[3,6]C[3,5]C[3]C[6])(C[6]C[6]C)(H){1|O<1>,2|H<1>,4|C<3>}	C[6](C[3,6]C[3,5]C[3]C[6])(C[6]C[6]C)(H){1|O<1>,2|H<1>,4|C<3>}	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	117.7271	2.243	7	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(H)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(H){1|O<1>,3|C<3>,3|H<1>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(H){1|O<1>,3|C<3>,3|H<1>}	116.6527	0.510	3	116.6527	0.260	3	116.6527	0.260	3	117.7271	2.243	7	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[6]-3:C-1:	C[3,6](C[3]C[3]HH)2(C[6]C[6]C)(C[6]N[6]O)	C[6](C[3,6]C[3]2C[6])(N[6]C[6a]C[6])(O)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(C)	C[3,6](C[3]C[3]HH)2(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6a]C[6])(O){1|C<1>,3|C<3>,6|H<1>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(C){1|N<3>,1|O<1>,6|H<1>}	118.6980	0.000	1	118.6980	0.000	1	118.6980	0.000	1	117.7271	2.243	7	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:N[6]-3:O-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O)	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2{2|C<4>,3|C<3>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O){1|C<2>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O){1|C<2>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	119.2580	0.000	1	119.5340	0.152	2	119.5340	0.152	2	117.7271	2.243	7	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:N[6]-3:O-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O)	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2{2|C<4>,3|C<3>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6]C)(O){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	119.8100	0.000	1	119.5340	0.152	2	119.5340	0.152	2	117.7271	2.243	7	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	4:4:3:3:	4:4:1:	4:4:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(O)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(O)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2{1|C<4>,2|C<3>,4|H<1>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	115.9580	0.000	1	115.9580	0.000	1	115.9580	0.000	1	115.9580	0.000	1	117.6954	1.920	15	117.6954	1.920	15
486	762	762	6:SP3_SP2_SP2	C[3,6]	C[6]	C[6]	6:4:3:3:	4:3:1:	4:3:1:	Nb[3,4]-6:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](Nb[3,4]C[3]N[4]2CN)(C[3]Nb[3,4]HH)(C[6]C[6]H)2	C[6](C[3,6]Nb[3,4]C[3]C[6])(C[6]C[6]H)(H)	C[6](C[3,6]Nb[3,4]C[3]C[6])(C[6]C[6]H)(H)	C[3,6](Nb[3,4]C[3]N[4]2CN)(C[3]Nb[3,4]HH)(C[6]C[6]H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[3,6]Nb[3,4]C[3]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[3,6]Nb[3,4]C[3]C[6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>,4|H<1>}	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	117.6954	1.920	15	117.6954	1.920	15
486	762	818	0:SP3_SP2_SP2	C[3,5,6]	C[6]	C[5]	4:3:3:2:	4:3:1:	4:4:1:	C[3,5,6]-4:C[5]-3:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5]O[3])(C[6,6a]C[6,6a]C[6a])(O)	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]2C)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[3,5,6]C[3,5,6]C[5]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]2C)(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	127.3740	0.000	1	127.3740	0.000	1	127.3740	0.000	1	127.3740	0.000	1	122.5200	47.123	2	121.5467	26.403	3
486	762	818	0:SP3_SP2_SP2	C[3,5,6]	C[6]	C[5]	4:4:3:3:	4:2:2:	4:4:3:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[3,5,6]-4:O[6]-2:O-2:	C[3,5,6]-4:P[5]-4:C-3:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O)	C[6](C[3,5,6]C[3,5]C[3,6]C[5])(O[6]B[6])(OC)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	C[6](C[3,5,6]C[3,5]C[3,6]C[5])(O[6]B[6])(OC){1|H<1>,1|P<4>,3|C<3>,3|C<4>}	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO){2|C<4>,2|O<2>,3|H<1>}	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	122.5200	47.123	2	121.5467	26.403	3
486	762	818	0:SP3_SP2_SP2	C[3,5]	C[6]	C[5]	4:4:3:3:	4:3:3:	4:4:1:	C[3,5,6]-4:C[3]-4:C[5]-3:C[6]-3:	C[3,5]-4:C[6]-3:C[6]-3:	C[3,5]-4:C[5]-4:O-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2)	C[6](C[3,5]C[3,5,6]C[3]C[5])(C[6]C[6]H)2	C[5](C[3,5]C[3,5,6]C[3]C[6])(C[5]C[5,6]HH)(O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[6](C[3,5]C[3,5,6]C[3]C[5])(C[6]C[6]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[3,5]C[3,5,6]C[3]C[6])(C[5]C[5,6]HH)(O){1|C<4>,3|C<3>,3|H<1>}	119.6000	0.000	1	119.6000	0.000	1	119.6000	0.000	1	119.6000	0.000	1	119.6000	0.000	1	121.5467	26.403	3
486	762	818	6:SP3_SP2_SP2	C[3,5,6]	C[6]	C[5,6]	4:3:2:3:	4:3:2:	4:4:3:	C[3,5]-4:C[5,6]-3:O[3]-2:C[6]-3:	C[3,5,6]-4:C[6]-3:O-2:	C[3,5,6]-4:C[5]-4:C[6]-3:	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O)	C[6](C[3,5,6]C[3,5]C[5,6]O[3])(C[6]C[6]H)(OC)	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HH)(C[6]C[6]H)	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O){1|C<3>,6|H<1>}	C[6](C[3,5,6]C[3,5]C[5,6]O[3])(C[6]C[6]H)(OC){1|C<3>,1|O<1>,3|C<4>}	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1
486	762	830	0:SP3_SP-NON_SP2	C[3,6]	C[6]	F	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F)	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]F)(F)	F(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F){1|C<4>,1|F<1>,1|O<1>,2|C<3>}	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]F)(F){1|Cl<1>,1|H<1>,2|C<3>,2|F<1>}	F(C[3,6]C[3,6]C[3]C[6])	112.9700	0.322	2	112.9700	0.104	2	112.9700	0.104	2	112.9700	0.104	2	112.0140	1.257	4	112.0140	1.257	4
486	762	830	0:SP3_SP-NON_SP2	C[3,6]	C[6]	F	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F)	C[6](C[3,6]C[3,6]C[3]F)(C[6]C[6]ClF)(O)	F(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F){1|Cl<1>,2|F<1>,3|C<3>}	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[3,6]C[3,6]C[3]C[6])	111.0580	0.112	2	111.0580	0.012	2	111.0580	0.012	2	111.0580	0.012	2	112.0140	1.257	4	112.0140	1.257	4
486	762	852	0:SP3_SP2_SP3	C[3,5,6]	C[6]	P[3,5]	4:3:3:3:	4:3:4:	4:4:3:	C[3,6]-4:N[5,6]-3:P[3,5]-3:C[6]-3:	C[3,5,6]-4:C[6]-3:C-4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,5,6](C[3,6]P[3,5]C[6]C)(N[5,6]C[5,6]C[6])(P[3,5]C[3,6]C[5])(C[6]C[6]C)	C[6](C[3,5,6]C[3,6]N[5,6]P[3,5])(C[6]C[6]H)(CH3)	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C)	C[3,5,6](C[3,6]P[3,5]C[6]C)(N[5,6]C[5,6]C[6])(P[3,5]C[3,6]C[5])(C[6]C[6]C){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[3,5,6]C[3,6]N[5,6]P[3,5])(C[6]C[6]H)(CH3){2|C<4>,4|C<3>}	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	122.7620	0.000	1	122.7620	0.000	1	122.7620	0.000	1	122.7620	0.000	1	122.7620	0.000	1	116.3530	82.151	2
486	762	852	0:SP3_SP2_SP3	C[3,6]	C[6]	P[3,5]	4:3:3:4:	4:3:1:	4:4:3:	C[3,5,6]-4:P[3,5]-3:C[6]-3:C-4:	C[3,6]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3)	C[6](C[3,6]C[3,5,6]P[3,5]C)(C[6]C[6]C)(H)	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C)	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3){3|C<3>,3|C<4>}	C[6](C[3,6]C[3,5,6]P[3,5]C)(C[6]C[6]C)(H){1|H<1>,1|N<3>,2|C<3>}	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	116.3530	82.151	2
486	762	856	6:SP3_SP2_SP2	C[3,6,6]	C[6]	N[6,6]	4:3:2:3:	4:3:1:	4:3:3:	C[3,6]-4:N[6,6]-3:O[3]-2:C[6]-3:	C[3,6,6]-4:N[6]-3:O-1:	C[3,6,6]-4:C[6,6a]-3:C[6]-3:	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O)	C[6](C[3,6,6]C[3,6]N[6,6]O[3])(N[6]C[6]C)(O)	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[6](C[3,6,6]C[3,6]N[6,6]O[3])(N[6]C[6]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	116.4163	0.840	3	116.4163	0.705	3	116.4163	0.705	3	116.4163	0.705	3	116.4163	0.705	3	114.9010	2.282	7
486	762	856	6:SP3_SP2_SP2	C[3,6]	C[6]	N[6]	4:3:3:2:	4:3:1:	4:3:4:	C[3]-4:C[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3])	C[6](C[3,6]C[3]N[6]O[3])(N[6]C[3,6]C)(O)	N[6](C[3,6]C[3]C[6]O[3])(C[6]C[3,6]O)(CH3)	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3]){1|O<1>,2|C<3>,2|C<4>}	C[6](C[3,6]C[3]N[6]O[3])(N[6]C[3,6]C)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[3,6]C[3]C[6]O[3])(C[6]C[3,6]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	113.8177	0.308	3	113.8177	0.095	3	113.8177	0.095	3	113.8177	0.095	3	113.7645	0.074	4	114.9010	2.282	7
486	762	856	6:SP3_SP2_SP2	C[3,6]	C[6]	N[6]	4:4:3:3:	4:3:1:	4:3:4:	C[3]-4:C[3]-4:C[6]-3:N[6]-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C)	C[6](C[3,6]C[3]2N[6])(N[6]C[6]C)(O)	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC[6a]HH)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	C[6](C[3,6]C[3]2N[6])(N[6]C[6]C)(O){2|C<3>,2|C<4>,4|H<1>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	113.6050	0.000	1	113.6050	0.000	1	113.6050	0.000	1	113.6050	0.000	1	113.7645	0.074	4	114.9010	2.282	7
486	762	887	0:SP3_SP2_SP3	C[3,6]	C[6]	S	4:4:3:3:	4:2:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O)	C[6](C[3,6]C[3,6]C[3]S)(O[6]C[6])(O)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]S)(O[6]C[6])(O){2|C<4>,4|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	111.7090	0.000	1	111.7090	0.000	1	112.0020	0.172	2	112.0020	0.172	2	112.0020	0.172	2	112.0020	0.172	2
486	762	887	0:SP3_SP2_SP3	C[3,6]	C[6]	S	4:4:3:3:	4:2:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O)	C[6](C[3,6]C[3,6]C[3]S)(O[6]C[6])(O)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]S)(O[6]C[6])(O){1|C<4>,5|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	112.2950	0.000	1	112.2950	0.000	1	112.0020	0.172	2	112.0020	0.172	2	112.0020	0.172	2	112.0020	0.172	2
486	762	893	0:SP3_SP2_SP3	C[3,6]	C[6]	O	4:2:3:2:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:O-2:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC)	C[6](C[3,6]C[3,6]O[3]O)(C[6]C[6]H)(O)	O(C[3,6]C[3,6]C[6]O[3])(CH3)	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC){1|C<3>,1|H<1>,1|O<1>}	C[6](C[3,6]C[3,6]O[3]O)(C[6]C[6]H)(O){1|C<3>,1|C<4>,1|N<3>}	O(C[3,6]C[3,6]C[6]O[3])(CH3)	117.0740	0.628	2	117.0740	0.394	2	117.0740	0.394	2	117.0740	0.394	2	117.0722	0.153	13	117.0722	0.153	13
486	762	893	0:SP3_SP2_SP3	C[3,6]	C[6]	O	4:3:2:2:	3:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:O-2:	C[6,6a]-3:C[3,6]-4:O-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]O[3]O)(O)	O(C[3,6]C[3,6]C[6]O[3])(CH3)	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]O[3]O)(O){1|H<1>,2|C<3>,2|C<4>}	O(C[3,6]C[3,6]C[6]O[3])(CH3)	117.2660	0.132	8	117.2660	0.017	8	117.2660	0.017	8	117.2660	0.017	8	117.0722	0.153	13	117.0722	0.153	13
486	762	893	0:SP3_SP2_SP3	C[3,6]	C[6]	O	4:4:3:2:	4:4:3:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[6]-4:C-3:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH)	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH){2|Br<1>,1|C<4>,3|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	116.2840	0.000	1	116.2840	0.000	1	116.5540	0.105	3	116.5540	0.105	3	117.0722	0.153	13	117.0722	0.153	13
486	762	893	0:SP3_SP2_SP3	C[3,6]	C[6]	O	4:4:3:2:	4:4:3:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[6]-4:C-3:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH)	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH){2|Cl<1>,1|C<4>,3|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	116.9130	0.000	1	116.9130	0.000	1	116.5540	0.105	3	116.5540	0.105	3	117.0722	0.153	13	117.0722	0.153	13
486	762	893	0:SP3_SP2_SP3	C[3,6]	C[6]	O	4:4:3:2:	4:4:3:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[6]-4:C-3:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH)	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH){2|Cl<1>,1|C<4>,3|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	116.4650	0.000	1	116.4650	0.000	1	116.5540	0.105	3	116.5540	0.105	3	117.0722	0.153	13	117.0722	0.153	13
486	762	902	0:SP3_SP2_SP2	C[3,6]	C[6]	C[3]	3:3:3:2:	4:3:1:	4:3:2:	C[6,6a]-3:C[3]-3:C[6]-3:O[3]-2:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[6a]-3:O[3]-2:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3])	C[6](C[3,6]C[6,6a]C[3]O[3])(N[6]C[6a]C[6])(O)	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3]){1|H<1>,6|C<3>}	C[6](C[3,6]C[6,6a]C[3]O[3])(N[6]C[6a]C[6])(O){1|N<2>,5|C<3>}	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	118.1140	0.000	1	118.1140	0.000	1	118.1140	0.000	1	118.1140	0.000	1	116.9723	9.733	4	118.3068	16.205	5
486	762	902	0:SP3_SP2_SP2	C[3,6]	C[6]	C[3]	4:3:3:3:	4:3:1:	4:4:1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3]-4:H-1:	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	C[6](C[3,6]C[3]2C[6])(N[6]C[6a]C[6])(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[6](C[3,6]C[3]2C[6])(N[6]C[6a]C[6])(O){4|C<3>,5|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	113.3460	0.000	1	113.3460	0.000	1	113.3460	0.000	1	113.3460	0.000	1	116.9723	9.733	4	118.3068	16.205	5
486	762	902	0:SP3_SP2_SP2	C[3,6]	C[6]	C[3]	4:3:3:3:	4:3:3:	4:4:1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3,6]-4:C[6]-3:C-3:	C[3,6]-4:C[3]-4:H-1:	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(CHH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]C)(CHH){1|N<3>,1|O<1>,5|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	120.6290	0.000	1	120.6290	0.000	1	120.6290	0.000	1	120.6290	0.000	1	116.9723	9.733	4	118.3068	16.205	5
486	762	902	0:SP3_SP2_SP2	C[3,6]	C[6]	C[3]	4:3:3:3:	4:4:2:	4:4:2:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:C[6]-4:N-2:	C[3,6]-4:C[3,6]-4:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NN)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NN){1|C<2>,1|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC){1|N<2>,2|C<4>,2|H<1>}	115.8000	0.000	1	115.8000	0.000	1	115.8000	0.000	1	115.8000	0.000	1	116.9723	9.733	4	118.3068	16.205	5
486	762	902	0:SP3_SP2_SP2	C[3]	C[6]	C[3]	4:3:3:1:	4:3:2:	4:4:1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[6]-3:C[6]-2:	C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[6](C[3]C[3]2H)(C[6]C[6]H)(C[6]C[6])	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[6](C[3]C[3]2H)(C[6]C[6]H)(C[6]C[6]){2|C<3>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	123.6450	0.000	1	123.6450	0.000	1	123.6450	0.000	1	123.6450	0.000	1	123.6450	0.000	1	118.3068	16.205	5
486	762	914	6:SP3_SP2_SP2	C[3,6]	C[6]	N[6]	4:2:3:2:	4:3:1:	4:3:	C[3]-4:N[6]-2:C[6]-3:H[3]-2:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[5,6]-3:	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3])	C[6](C[3,6]C[3]H[3]N[6])(C[6]N[5,6]C)(H)	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5])	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3]){1|C<4>,2|N<3>}	C[6](C[3,6]C[3]H[3]N[6])(C[6]N[5,6]C)(H){1|C<3>,1|N<2>,2|H<1>}	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5]){1|Cu<5>,1|N<2>,2|C<3>,3|H<1>}	123.6270	0.000	1	123.6270	0.000	1	123.6270	0.000	1	123.6270	0.000	1	120.6793	6.528	3	120.6793	6.528	3
486	762	914	6:SP3_SP2_SP2	C[3,6]	C[6]	N[6]	4:4:3:2:	4:2:1:	4:3:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:C[6]-3:	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	C[6](C[3,6]C[3]2N[6])(O[6]C[6])(O)	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	C[6](C[3,6]C[3]2N[6])(O[6]C[6])(O){1|C<3>,3|C<4>,3|H<1>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	119.2055	0.149	2	119.2055	0.022	2	119.2055	0.022	2	119.2055	0.022	2	120.6793	6.528	3	120.6793	6.528	3
486	762	920	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3,4]	4:4:3:3:	4:3:1:	4:5:4:1:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[3,6]-4:C[6]-3:H-1:	C[3,4,6]-4:C[4,4]-5:C[3,6]-4:H-1:	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	C[6](C[3,6]C[3,4,6]O[3,4]C)(C[6]C[4,6]H)(H)	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H)	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	C[6](C[3,6]C[3,4,6]O[3,4]C)(C[6]C[4,6]H)(H){1|C<4>,1|C<5>,1|H<2>,3|H<1>}	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	100.5920	0.000	1	100.5920	0.000	1	100.5920	0.000	1	100.5920	0.000	1	100.5920	0.000	1	100.5920	0.000	1
486	762	924	0:SP3_SP-NON_SP2	C[3,6]	C[6]	Br	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	C[6,6a]-3:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]Br)(O)	Br(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br){1|O<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]Br)(O){2|H<1>,5|C<3>}	Br(C[3,6]C[3,6]C[3]C[6])	112.4200	0.382	3	112.4200	0.146	3	112.4200	0.146	3	112.4200	0.146	3	112.4200	0.146	3	112.4200	0.146	3
486	762	930	0:SP3_SP2_SP2	C[3,6,6]	C[6,6]	C	4:4:3:3:	4:3:1:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	C[3,6,6]-4:C[6,6]-3:H-1:	C[3,6,6]-4:O-2:O-1:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO)	C[6,6](C[3,6,6]C[3,5,6,6]2C)(C[6,6]C[5,6,6]H)(H)	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO){1|C<4>,1|O<1>,2|C<3>,7|H<1>}	C[6,6](C[3,6,6]C[3,5,6,6]2C)(C[6,6]C[5,6,6]H)(H){1|C<3>,1|H<1>,3|C<4>}	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:2:3:3:	4:3:1:	4:2:1:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[5,6]H)(O)	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[5,6]H)(O){1|C<3>,1|C<4>,1|P<4>}	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:3:2:3:	3:4:1:	4:4:1:	C[3,6]-4:C[6]-3:O[3]-2:C-3:	C[6,6]-3:C[3,6]-4:H-1:	C[3,6]-4:C-4:O-1:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO)	C[6](C[6,6]C[5,6,6]C[6])(C[3,6]C[3,6]O[3]C)(H)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6,6]C[5,6,6]C[6])(C[3,6]C[3,6]O[3]C)(H){7|C<4>}	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	115.4100	0.000	1	115.4100	0.000	1	115.4100	0.000	1	115.4100	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:3:3:3:	4:4:2:	4:2:1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:C[6]-4:N-2:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NN)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NN){1|C<2>,1|C<4>,3|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	115.4300	0.000	1	115.4300	0.000	1	115.4300	0.000	1	115.4300	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:3:4:3:	4:3:2:	4:3:1:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C[3,6]-4:C[6a]-3:N[6]-2:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	C[6](C[3,6]C[3,6]C[3]C)(C[6a]C[6a]2)(N[6]C[6])	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	C[6](C[3,6]C[3,6]C[3]C)(C[6a]C[6a]2)(N[6]C[6]){1|C<4>,4|C<3>,4|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	116.5730	0.000	1	116.5730	0.000	1	116.5730	0.000	1	116.5730	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:4:3:3:	4:3:1:	4:3:3:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[5a]-3:C[5a]-3:	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	C[6](C[3,6]C[3,4,6]O[3,4]C)(C[6]C[4,6]H)(H)	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	C[6](C[3,6]C[3,4,6]O[3,4]C)(C[6]C[4,6]H)(H){1|C<4>,1|C<5>,1|H<2>,3|H<1>}	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:4:3:3:	4:3:1:	4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C-4:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]C)(O)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]C)(O){1|C<4>,4|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	119.8670	0.000	1	119.8670	0.000	1	119.8670	0.000	1	119.8670	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:4:3:3:	4:4:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O){2|C<4>,4|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	113.9520	0.000	1	113.9520	0.000	1	115.5410	5.050	2	115.5410	5.050	2	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:4:3:3:	4:4:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]CC)(O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]CC)(O){1|C<3>,1|C<4>,4|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	117.1300	0.000	1	117.1300	0.000	1	115.5410	5.050	2	115.5410	5.050	2	116.9426	4.473	9	116.6368	4.911	10
486	762	930	0:SP3_SP2_SP2	C[3,6]	C[6]	C	4:4:3:3:	4:4:3:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:P[6]-4:C-3:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	C[6](C[3,6]C[3,6]C[3]C)(P[6]C[6a]2C[6])(COO)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]C)(P[6]C[6a]2C[6])(COO){1|C<4>,4|C<3>,5|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	120.2840	0.000	1	120.2840	0.000	1	120.2840	0.000	1	120.2840	0.000	1	116.9426	4.473	9	116.6368	4.911	10
486	762	944	0:SP3_SP-NON_SP2	C[3,6]	C[6]	I	4:4:3:1:	4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	C[6](C[3,6]C[3,6]C[3]I)(C[6]C[6]CC)(O)	I(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]I)(C[6]C[6]CC)(O){1|C<4>,5|H<1>}	I(C[3,6]C[3,6]C[3]C[6])	113.7485	0.478	4	113.7485	0.228	4	113.7485	0.228	4	113.7485	0.228	4	113.7485	0.228	4	113.7485	0.228	4
486	762	951	0:SP3_SP-NON_SP2	C[3,6,6]	C[6,6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:H-1:	C[3,6,6]-4:C[6,6]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3,6,6]C[3,5,6,6]2H)(C[6,6]C[5,5,6,6]H)(H)	H(C[3,6,6]C[3,5,6,6]2C[6,6])	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3,6,6]C[3,5,6,6]2H)(C[6,6]C[5,5,6,6]H)(H){1|Si<4>,2|C<4>,2|H<1>}	H(C[3,6,6]C[3,5,6,6]2C[6,6])	115.6780	0.000	1	115.6780	0.000	1	115.6780	0.000	1	117.2593	4.309	3	110.8599	166.685	4	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6,6]	C[6,6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,6,6]-4:C[6,6]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3,6,6]C[3,5,6]2H)(C[6,6]C[5,6,6]H)(H)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3,6,6]C[3,5,6]2H)(C[6,6]C[5,6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,5,6]2C[6,6])	118.0500	2.206	2	118.0500	4.867	2	118.0500	4.867	2	117.2593	4.309	3	110.8599	166.685	4	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6,6]	C[6,6]	H	4:4:3:1:	4:3:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,6,6]-4:C[6,6]-3:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H)	C[6,6](C[3,6,6]C[3,5,6]2H)(C[6,6]C[5,6,6]H)(CH3)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3,6,6]C[3,5,6]2H)(C[6,6]C[5,6,6]H)(CH3){1|H<1>,4|C<4>}	H(C[3,6,6]C[3,5,6]2C[6,6])	91.6615	0.000	1	91.6615	0.000	1	91.6615	0.000	1	91.6615	0.000	1	110.8599	166.685	4	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6,6]	H	4:3:2:1:	4:3:3:	4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]N[6])(C[6]C[6]H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<3>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]N[6])(C[6]C[6]H){1|Cu<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[6,6]O[3])	117.0400	0.178	2	117.0400	0.032	2	117.0400	0.032	2	117.0400	0.032	2	115.7364	2.299	5	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6,6]	H	4:3:2:1:	4:4:3:	4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]H){1|O<1>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.3930	0.000	1	116.3930	0.000	1	116.3930	0.000	1	116.3930	0.000	1	115.7364	2.299	5	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6,6]	H	4:3:4:1:	4:4:3:	4:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[3,6]-4:C[6,6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]H){1|O<1>,3|C<4>,6|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.1045	0.090	2	114.1045	0.008	2	114.1045	0.008	2	114.1045	0.008	2	115.7364	2.299	5	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:2:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,5|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.0813	0.082	3	116.7937	0.351	9	116.3626	1.047	13	116.3626	1.047	13	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:2:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){6|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	117.1498	0.319	6	116.7937	0.351	9	116.3626	1.047	13	116.3626	1.047	13	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:2:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O){1|C<4>,1|H<1>,2|C<3>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.3927	1.200	4	115.3927	1.441	4	116.3626	1.047	13	116.3626	1.047	13	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]C)(O)	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]C)(O){1|H<1>,2|C<4>}	H(C[3,6]C[3,5,6]C[6]O[3])	118.3380	0.041	2	118.3380	0.002	2	118.3380	0.002	2	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6])(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H){2|C<3>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6])(O){1|O<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	117.3580	0.000	1	117.3580	0.000	1	117.3580	0.000	1	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]C)(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]C)(O){1|H<1>,2|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6,6]H)(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6,6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	117.0380	0.044	2	117.0380	0.002	2	117.1403	0.108	4	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.6170	0.000	1	117.6170	0.000	1	117.1403	0.108	4	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.8680	0.000	1	116.8680	0.000	1	117.1403	0.108	4	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]H)(O){1|C<3>,1|C<4>,1|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.4110	0.000	2	117.4110	0.000	2	117.3490	0.012	3	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]H)(O){1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.2250	0.000	1	117.2250	0.000	1	117.3490	0.012	3	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[5,6]C)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[5,6]C)(O){2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.6930	0.000	1	115.6930	0.000	1	115.8893	0.030	3	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:3:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[6]C)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[6]C)(O){1|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.9875	0.039	2	115.9875	0.002	2	115.8893	0.030	3	117.0969	0.626	14	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:4:1:	4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]HH)(O){2|C<4>,2|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	117.8950	0.000	1	117.8950	0.000	1	117.8950	0.000	1	112.7617	101.154	6	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:4:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H){2|H<1>,2|O<2>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O){1|H<1>,2|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.1990	0.000	1	116.1990	0.000	1	116.1990	0.000	1	112.7617	101.154	6	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:4:1:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){2|H<1>,2|O<2>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]HH)(O){2|C<4>,2|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	92.2850	0.000	1	92.2850	0.000	1	92.2850	0.000	1	112.7617	101.154	6	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:4:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]CC)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]CC)(O){1|C<3>,1|C<4>,1|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.5410	0.000	1	117.5410	0.000	1	116.7303	0.530	3	112.7617	101.154	6	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:4:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(O){1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3250	0.273	2	116.3250	0.074	2	116.7303	0.530	3	112.7617	101.154	6	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:2:3:1:	4:4:3:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:C-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6]C)(CHH)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H){3|C<3>,5|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6]C)(CHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.3692	0.294	4	115.3692	0.086	4	115.3692	0.086	4	115.3692	0.086	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	3:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5a,6]-3:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H)	C[6](C[5a,6]C[5a,6,6]C[5a])(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H){1|C<4>,3|C<3>}	C[6](C[5a,6]C[5a,6,6]C[5a])(C[3,6]C[3,6]O[3]H)(O){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5630	0.000	1	116.5630	0.000	1	116.5630	0.000	1	116.5630	0.000	1	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:3:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.0910	0.000	1	117.0910	0.000	1	117.0910	0.000	1	115.9850	7.481	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:3:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O){2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	112.8460	3.889	2	115.7418	10.132	6	115.7418	10.132	6	115.9850	7.481	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:3:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O){3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.1898	1.860	4	115.7418	10.132	6	115.7418	10.132	6	115.9850	7.481	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:3:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:N[6,6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(N[6,6]C[6,6]C[6])(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(N[6,6]C[6,6]C[6])(O){1|C<3>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3380	0.000	1	116.3380	0.000	1	116.3380	0.000	1	115.9850	7.481	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:3:2:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(OH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(OH){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.0135	0.569	2	117.0135	0.324	2	117.0135	0.324	2	117.0135	0.324	2	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)2(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]H)2(O){1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.8995	0.534	2	116.8995	0.285	2	116.5262	0.143	6	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]O[3]H)(O){1|C<4>,1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.3395	0.060	4	116.3395	0.004	4	116.5262	0.143	6	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O){1|N<3>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	113.8330	0.000	1	113.8330	0.000	1	113.8330	0.000	1	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[4,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H)	C[6](C[4,6]C[4,5,5,6]C[4,5]H)(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<4>}	C[6](C[4,6]C[4,5,5,6]C[4,5]H)(C[3,6]C[3,6]O[3]H)(O){1|H<1>,1|O<2>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.2460	0.000	1	117.2460	0.000	1	117.2460	0.000	1	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[3,6]C[3,6]O[3]H)(O){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.7577	0.421	3	116.7577	0.177	3	116.7577	0.177	3	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H)	C[6](C[5,6]C[5,5,6]C[5]C)(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	C[6](C[5,6]C[5,5,6]C[5]C)(C[3,6]C[3,6]O[3]H)(O){3|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	116.8960	0.109	2	116.8960	0.012	2	116.8960	0.012	2	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[6,6]C[6,6]C[6]Br)(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|Br<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]Br)(C[3,6]C[3,6]O[3]H)(O){2|C<4>,2|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.6600	0.000	1	116.6600	0.000	1	116.9633	0.081	3	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:2:1:	4:4:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[6,6]C[6,6,6a]C[6,6a]O)(C[3,6]C[3,6]O[3]H)(O)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,3|C<3>}	C[6](C[6,6]C[6,6,6a]C[6,6a]O)(C[3,6]C[3,6]O[3]H)(O){1|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	117.1150	0.154	2	117.1150	0.024	2	116.9633	0.081	3	116.5744	0.666	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:3:1:	4:3:1:	4:	C[3,5,6]-4:N[3,5]-3:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,5,6]N[3,5]H)(C[6]C[6]C)(H)	H(C[3,6]C[3,5,6]N[3,5]C[6])	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[6](C[3,6]C[3,5,6]N[3,5]H)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	H(C[3,6]C[3,5,6]N[3,5]C[6])	117.6900	0.000	1	117.6900	0.000	1	117.6900	0.000	1	117.2775	0.340	2	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:3:1:	4:3:1:	4:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6]H)(H){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	117.2775	0.340	2	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:3:1:	4:4:1:	4:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6]HH)(O){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.3580	0.000	1	115.3580	0.000	1	115.3580	0.000	1	115.3580	0.000	1	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:3:4:1:	4:3:2:	4:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:N[6]-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(N[6]C[6])	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(N[6]C[6]){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.1730	0.017	2	115.1730	0.000	2	115.1730	0.000	2	115.1730	0.000	2	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	3:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]H)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]H)(O){1|Br<1>,1|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.7977	2.742	3	113.7977	7.516	3	114.2630	5.877	4	114.2630	5.877	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	3:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]H)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]H)(O){2|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.6590	0.000	1	115.6590	0.000	1	114.2630	5.877	4	114.2630	5.877	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:1:	4:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[6](C[3,6]C[3,3,6]C[3]H)(O[6]C[6])(O)	H(C[3,6]C[3,3,6]C[3]C[6])	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	C[6](C[3,6]C[3,3,6]C[3]H)(O[6]C[6])(O){2|C<4>,4|H<1>}	H(C[3,6]C[3,3,6]C[3]C[6])	115.1680	1.008	2	115.1680	1.017	2	115.1680	1.017	2	115.4850	0.379	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:1:	4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,5,6,6]C[3,5,6]H)(O[6]C[6,6])(O)	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H){1|O<2>,4|H<1>,6|C<4>}	C[6](C[3,6]C[3,5,6,6]C[3,5,6]H)(O[6]C[6,6])(O){1|H<1>,5|C<4>}	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	115.4740	0.000	1	115.4740	0.000	1	115.4740	0.000	1	115.4850	0.379	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(O[6]C[6])(O)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(O[6]C[6])(O){2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.9220	0.000	1	114.9220	0.000	1	114.9220	0.000	1	115.4850	0.379	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:N[6]-2:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	C[6](C[3,6]C[3,6]C[3]H)(N[6]N[5a,6])(Cl)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H){1|N<2>,1|N<3>}	C[6](C[3,6]C[3,6]C[3]H)(N[6]N[5a,6])(Cl){2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.1630	0.095	2	116.1630	0.009	2	116.1630	0.009	2	115.4850	0.379	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6,6a])(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6,6a])(O){1|B<3>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.1100	0.000	1	115.1100	0.000	1	115.1100	0.000	1	115.4850	0.379	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6])(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6])(O){1|C<3>,1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7120	0.000	1	115.7120	0.000	1	115.7120	0.000	1	115.4850	0.379	8	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:2:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:O[6]-2:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6,6a])(CHH)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H){2|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6,6a])(CHH){1|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.7850	0.000	1	113.7850	0.000	1	113.7850	0.000	1	113.7850	0.000	1	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[3,6]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[3,6]H)(H){1|Si<4>,1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.2845	0.029	2	115.2845	0.001	2	115.0460	0.126	4	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]H)(H){1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.5350	0.000	1	114.5350	0.000	1	115.0460	0.126	4	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]C)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]C)(H){1|O<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.0800	0.000	1	115.0800	0.000	1	115.0460	0.126	4	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]Br)(O)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]Br)(O){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.2560	0.000	1	114.2560	0.000	1	114.3375	0.013	2	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]H)(O)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|N<3>,2|C<3>,3|H<1>}	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]H)(O){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.4190	0.000	1	114.4190	0.000	1	114.3375	0.013	2	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[5,6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[5,6]H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.9270	0.000	1	115.9270	0.000	1	116.7877	0.989	28	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|C<3>,3|C<4>,6|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6]H)(H){1|O<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	117.3470	0.000	1	117.3470	0.000	1	116.7877	0.989	28	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[5,6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[5,6]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	116.7630	0.720	2	116.7630	0.518	2	116.7877	0.989	28	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6,6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6,6]H)(H){2|H<1>,4|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	116.6050	1.048	2	116.3911	0.434	14	116.7877	0.989	28	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6,6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6,6]H)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	116.3555	0.635	12	116.3911	0.434	14	116.7877	0.989	28	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6,6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6,6]H)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	117.3780	1.238	10	117.3780	1.534	10	116.7877	0.989	28	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]N[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]N[6]H)(H){1|C<4>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.3760	0.000	1	115.3760	0.000	1	116.8346	0.320	9	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(H){2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.8810	0.000	1	116.8810	0.000	1	116.8346	0.320	9	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]N[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|N<3>,3|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.7940	0.000	1	116.7940	0.000	1	116.8346	0.320	9	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(H){1|C<3>,1|P<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	117.0175	0.127	2	117.0175	0.016	2	116.8346	0.320	9	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	117.1680	0.000	1	117.1680	0.000	1	116.8346	0.320	9	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]H)(H){2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	117.0857	0.151	3	117.0857	0.023	3	116.8346	0.320	9	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6]H)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6]H)(O){1|C<3>,1|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.6530	0.000	1	113.6530	0.000	1	113.6530	0.000	1	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(H){1|C<2>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.8350	0.000	1	115.8350	0.000	1	116.5345	0.979	2	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]N[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	117.2340	0.000	1	117.2340	0.000	1	116.5345	0.979	2	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,5|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(O){1|C<4>,1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	114.8950	0.000	1	114.8950	0.000	1	114.8950	0.000	1	116.4264	1.352	47	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:N-2:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(NS)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(NS){2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5915	0.037	2	115.5915	0.001	2	115.5915	0.001	2	115.7267	0.056	3	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-2:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(OC){2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	115.7267	0.056	3	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:N[6]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6,6a]S)(CHH)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H){1|S<4>,2|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6,6a]S)(CHH){2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	117.2435	5.541	2	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:C-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CNO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CNO){2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	118.9080	0.000	1	118.9080	0.000	1	118.9080	0.000	1	117.2435	5.541	2	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]H)(CH3)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]H)(CH3){1|C<3>,4|C<4>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	116.1560	0.000	1	116.1560	0.000	1	116.1560	0.000	1	116.0495	0.166	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:4:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CC[6]HH)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CC[6]HH){3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.5220	0.000	1	116.5220	0.000	1	116.0140	0.241	3	116.0495	0.166	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:4:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CHHN)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H){1|C<3>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CHHN){2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.9780	0.000	1	115.9780	0.000	1	116.0140	0.241	3	116.0495	0.166	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:3:4:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5,6]H)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5,6]H)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[3]C[6])	115.5420	0.000	1	115.5420	0.000	1	116.0140	0.241	3	116.0495	0.166	4	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]C[3]H)(C[6]C[6,6a]CO)(O)	H(C[3,6]C[3,5,6]C[3]C[6])	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[3,6]C[3,5,6]C[3]H)(C[6]C[6,6a]CO)(O){2|C<4>,3|C<3>}	H(C[3,6]C[3,5,6]C[3]C[6])	117.1900	0.000	1	117.1900	0.000	1	116.3195	1.516	2	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]C[3]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,5,6]C[3]C[6])	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[3,6]C[3,5,6]C[3]H)(C[6]C[6]HH)(O){2|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[3]C[6])	115.4490	0.000	1	115.4490	0.000	1	116.3195	1.516	2	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6,6]C[6,6]C[6]H)(O)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6,6]C[6,6]C[6]H)(O){4|H<1>,5|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]H)(C[6]C[6]HH)(O){1|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.5255	0.060	2	115.5255	0.004	2	115.5255	0.004	2	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6,6]C[6]H)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6,6]C[6]H)(O){1|O<2>,4|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.3550	0.000	1	113.3550	0.000	1	113.3550	0.000	1	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]CH)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]CH)(O){1|C<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	116.3860	0.000	1	116.3860	0.000	1	115.5773	0.854	3	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]HH)(O){1|C<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5700	0.000	1	114.5700	0.000	1	115.5773	0.854	3	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]HH)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]HH)(O){1|C<4>,1|N<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7760	0.000	1	115.7760	0.000	1	115.5773	0.854	3	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(O){1|C<4>,1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	114.5570	0.497	4	114.5570	0.247	4	114.5570	0.247	4	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[4,6]-4:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[4,6]C[4,6]C[4]C)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H){1|O<1>,3|C<4>,4|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[4,6]C[4,6]C[4]C)(O){2|H<1>,3|C<3>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	112.8465	0.820	2	112.8465	0.672	2	112.8465	0.672	2	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]CH)(O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]CH)(O){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	107.8540	0.000	1	107.8540	0.000	1	107.8540	0.000	1	114.4144	4.535	16	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H	4:4:3:1:	4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]O[6]CH)(CCC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(C[6]O[6]CH)(CCC){1|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5710	0.000	1	115.5710	0.000	1	115.5710	0.000	1	115.5710	0.000	1	115.9540	5.930	155	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	3:4:4:1:	3:2:4:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	N[6,6]-3:N[6]-2:C[3]-4:	C[3]-4:	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H)	C[6](N[6,6]C[6,6a]C[6,6])(N[6]C[6,6a])(C[3]C[3]2H)	H(C[3]C[3]2C[6])	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[6](N[6,6]C[6,6a]C[6,6])(N[6]C[6,6a])(C[3]C[3]2H){1|N<3>,4|C<3>,5|H<1>}	H(C[3]C[3]2C[6])	116.0140	0.000	1	116.0140	0.000	1	116.0140	0.000	1	116.0140	0.000	1	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	3:4:4:1:	3:3:4:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6a]-3:C[6]-3:C[3]-4:	C[3]-4:	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]C[6a])(C[3]C[3]2H)	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]C[6a])(C[3]C[3]2H){5|H<1>,6|C<3>}	H(C[3]C[3]2C[6])	115.2650	0.000	1	115.2650	0.000	1	115.2650	0.000	1	115.0075	0.133	2	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	3:4:4:1:	3:3:4:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	N[6]-3:C[6]-3:C[3]-4:	C[3]-4:	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H)	C[6](N[6]C[6a]S[6])(C[6]C[6,6a]H)(C[3]C[3]2H)	H(C[3]C[3]2C[6])	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[6](N[6]C[6a]S[6])(C[6]C[6,6a]H)(C[3]C[3]2H){2|O<1>,4|C<3>,4|H<1>}	H(C[3]C[3]2C[6])	114.7500	0.000	1	114.7500	0.000	1	114.7500	0.000	1	115.0075	0.133	2	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	3:4:4:1:	3:4:2:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6a]-3:C[3]-4:N[6]-2:	C[3]-4:	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(N[6]S[6])	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(N[6]S[6]){1|O<2>,2|O<1>,3|C<3>,4|H<1>}	H(C[3]C[3]2C[6])	116.1265	0.046	2	116.1265	0.002	2	116.1265	0.002	2	116.1265	0.002	2	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	4:3:3:1:	4:3:2:	4:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[6]-3:C[6]-2:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[6](C[3]C[3]2H)(C[6]C[6]H)(C[6]C[6])	H(C[3]C[3]2C[6])	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[6](C[3]C[3]2H)(C[6]C[6]H)(C[6]C[6]){2|C<3>,4|H<1>}	H(C[3]C[3]2C[6])	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	4:4:3:1:	3:4:2:	4:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[3]-4:N[6]-2:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]2H)(N[6]S[6])	H(C[3]C[3,6]2C[6])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]2H)(N[6]S[6]){1|C<4>,1|O<2>,2|O<1>,3|C<3>,3|H<1>}	H(C[3]C[3,6]2C[6])	116.8960	0.000	1	116.8960	0.000	1	116.8960	0.000	1	116.8960	0.000	1	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	4:4:3:1:	4:3:3:	4:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	C[6](C[3]C[3,5]C[3]H)(C[6]C[6]C)(C[6]C[6]S)	H(C[3]C[3,5]C[3]C[6])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	C[6](C[3]C[3,5]C[3]H)(C[6]C[6]C)(C[6]C[6]S){3|C<4>,6|H<1>}	H(C[3]C[3,5]C[3]C[6])	115.2730	0.000	1	115.2730	0.000	1	115.2730	0.000	1	116.7750	4.512	2	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	4:4:3:1:	4:3:3:	4:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	C[6](C[3]C[3]2H)(C[6]C[6]H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H){1|C<2>,2|H<1>,3|C<3>}	C[6](C[3]C[3]2H)(C[6]C[6]H)2{3|C<3>,3|H<1>}	H(C[3]C[3]2C[6])	118.2770	0.000	1	118.2770	0.000	1	118.2770	0.000	1	116.7750	4.512	2	115.5241	3.240	10	115.8059	8.981	174
486	762	951	0:SP3_SP-NON_SP2	C[3]	C[6]	H	4:4:3:1:	4:3:4:	4:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(C[3]C[3]2H)	H(C[3]C[3]2C[6])	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H){1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(C[3]C[3]2H){4|H<1>,6|C<3>}	H(C[3]C[3]2C[6])	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	115.5241	3.240	10	115.8059	8.981	174
486	762	952	0:SP3_SP2_SP3	C[3,6]	C[6]	S	4:4:3:4:	4:3:1:	4:3:1:1:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]S)(C[6]C[6]S)(H)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]S)(C[6]C[6]S)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	113.9655	0.379	2	113.9655	0.379	2
486	762	952	0:SP3_SP2_SP3	C[3,6]	C[6]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[6](C[3,6]C[3,6,6]C[3,6]S)(C[6]C[6]HH)(O)	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]S)(C[6]C[6]HH)(O){2|C<4>,4|H<1>}	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	113.5300	0.000	1	113.5300	0.000	1	113.5300	0.000	1	113.5300	0.000	1	113.9655	0.379	2	113.9655	0.379	2
486	762	956	0:SP3_SP2_SP2	C[3,6]	C[6]	N	4:4:3:3:	4:3:1:	4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:O-1:O-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	C[6](C[3,6]C[3,6]C[3]N)(C[6]C[6,6a]H)(H)	N(C[3,6]C[3,6]C[3]C[6])(O)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO){1|H<1>,2|C<3>}	C[6](C[3,6]C[3,6]C[3]N)(C[6]C[6,6a]H)(H){1|N<2>,2|C<3>,2|H<1>}	N(C[3,6]C[3,6]C[3]C[6])(O)2	115.1685	0.213	2	115.1685	0.045	2	115.1685	0.045	2	114.3683	1.704	4	114.3683	1.704	4	114.3683	1.704	4
486	762	956	0:SP3_SP2_SP2	C[3,6]	C[6]	N	4:4:3:3:	4:3:1:	4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:O-1:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	C[6](C[3,6]C[3,6]C[3]N)(N[6]C[6]H)(O)	N(C[3,6]C[3,6]C[3]C[6])(O)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	C[6](C[3,6]C[3,6]C[3]N)(N[6]C[6]H)(O){2|C<4>,4|H<1>}	N(C[3,6]C[3,6]C[3]C[6])(O)2	113.5680	1.583	2	113.5680	2.504	2	113.5680	2.504	2	114.3683	1.704	4	114.3683	1.704	4	114.3683	1.704	4
486	762	962	0:SP3_SP2_SP2	C[3,6]	C[6]	O[3]	3:3:3:2:	4:3:1:	4:3:	C[6,6a]-3:C[3]-3:C[6]-3:O[3]-2:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3]-3:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3])	C[6](C[3,6]C[6,6a]C[3]O[3])(N[6]C[6a]C[6])(O)	O[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3]){1|H<1>,6|C<3>}	C[6](C[3,6]C[6,6a]C[3]O[3])(N[6]C[6a]C[6])(O){1|N<2>,5|C<3>}	O[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]){1|N<3>,1|O<1>,4|C<3>}	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1
486	762	962	0:SP3_SP2_SP3	C[3,3x6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[5,4x6]-4:C[3,6,6]-4:C[6]-3:O[3]-2:	C[3,3x6]-4:C[6,6a]-3:O-1:	C[3,3x6]-4:C[3,6,6]-4:	C[3,3x6](C[5,4x6]C[5,6,6]2O[6])(C[3,6,6]C[3x6]O[3]H)(C[6]C[6,6a]O)(O[3]C[3,6,6])	C[6](C[3,3x6]C[3,6,6]C[5,4x6]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,3x6]C[3,6,6]C[5,4x6]C[6])(C[3,6,6]C[3,3x6]C[3x6]H)	C[3,3x6](C[5,4x6]C[5,6,6]2O[6])(C[3,6,6]C[3x6]O[3]H)(C[6]C[6,6a]O)(O[3]C[3,6,6]){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6](C[3,3x6]C[3,6,6]C[5,4x6]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O[3](C[3,3x6]C[3,6,6]C[5,4x6]C[6])(C[3,6,6]C[3,3x6]C[3x6]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	117.4645	0.554	2	117.4645	0.307	2	117.4645	0.307	2	117.4645	0.307	2	117.4645	0.307	2	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:3:2:3:	4:3:2:	4:4:	C[3,5]-4:C[5,6]-3:O[3]-2:C[6]-3:	C[3,5,6]-4:C[6]-3:O-2:	C[3,5,6]-4:C[3,5]-4:	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O)	C[6](C[3,5,6]C[3,5]C[5,6]O[3])(C[6]C[6]H)(OC)	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O){1|C<3>,6|H<1>}	C[6](C[3,5,6]C[3,5]C[5,6]O[3])(C[6]C[6]H)(OC){1|C<3>,1|O<1>,3|C<4>}	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	117.5410	0.000	1	117.5410	0.000	1	117.5410	0.000	1	117.5410	0.000	1	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:3:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5]-3:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[5,5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[3,5,6]C[3,5,6]C[5]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O[3](C[3,5,6]C[3,5,6]C[5,5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6]){1|H<1>,2|C<3>,2|C<4>,3|O<1>}	117.0210	0.000	1	117.0210	0.000	1	117.0210	0.000	1	117.0210	0.000	1	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5,5,6]-4:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5]C[6]O[3])(C[5,5,6]C[5,5,6]2H)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5,5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[5,5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])	C[3,5,6](C[3,5,6]C[5]C[6]O[3])(C[5,5,6]C[5,5,6]2H)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|H<1>,2|O<1>,3|C<3>,3|C<4>}	C[6](C[3,5,6]C[3,5,6]C[5,5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O){2|C<4>,2|H<1>,4|C<3>}	O[3](C[3,5,6]C[3,5,6]C[5,5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6]){1|H<1>,2|C<3>,2|C<4>,3|O<1>}	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	113.3822	1.577	6	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5,6]-4:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[5,6]C[5,5,6]C[6,6a]O)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])2	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[5,6]C[5,5,6]C[6,6a]O)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|O<1>,1|O<2>,7|C<3>}	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])2{1|C<4>,1|O<2>,2|O<1>,5|C<3>}	114.1950	0.000	1	114.1950	0.000	1	113.5915	1.787	4	113.3822	1.577	6	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5,6]-4:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[5,6]C[5,5,6]C[6]C)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])2	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[5,6]C[5,5,6]C[6]C)(C[6]C[6,6a]O)(O[3]C[3,5,6]){2|O<1>,2|O<2>,5|C<3>}	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,2|C<4>,5|C<3>}	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])2{1|C<4>,1|O<2>,2|O<1>,5|C<3>}	114.5320	0.000	1	114.5320	0.000	1	113.5915	1.787	4	113.3822	1.577	6	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5,6]-4:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5]C[6]O[3])(C[5,6]C[5,6]C[6]C)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])	C[3,5,6](C[3,5,6]C[5]C[6]O[3])(C[5,6]C[5,6]C[6]C)(C[6]C[6,6a]O)(O[3]C[3,5,6]){2|O<1>,3|H<1>,4|C<3>}	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,3|C<4>,4|C<3>}	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6]){2|C<4>,2|H<1>,2|O<1>,3|C<3>}	111.6110	0.000	1	111.6110	0.000	1	113.5915	1.787	4	113.3822	1.577	6	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5,6]-4:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[6,6a]C[5,6]O[3])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[6,6a]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6])	C[3,5,6](C[3,5,6]C[6,6a]C[5,6]O[3])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|O<1>,2|H<1>,5|C<3>}	C[6](C[3,5,6]C[3,5,6]C[5,6]O[3])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,2|C<4>,5|C<3>}	O[3](C[3,5,6]C[3,5,6]C[6,6a]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6]){1|O<1>,2|C<4>,5|C<3>}	114.0280	0.000	1	114.0280	0.000	1	113.5915	1.787	4	113.3822	1.577	6	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,5,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3,5,6]-4:C[5]-4:C[6]-3:O[3]-2:	C[3,5,6]-4:C[6,6a]-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[5]C[5,6]HH)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[6](C[3,5,6]C[3,5,6]C[5]O[3])(C[6,6a]C[6,6a]C[6a])(O)	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[5]C[5,6]HH)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[6](C[3,5,6]C[3,5,6]C[5]O[3])(C[6,6a]C[6,6a]C[6a])(O){2|C<4>,3|C<3>,3|H<1>}	O[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6]){2|C<4>,2|H<1>,2|O<1>,3|C<3>}	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	113.3822	1.577	6	114.3569	4.403	8	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[3x6]	O[3]	4:3:4:2:	4:3:4:	4:4:	C[3,6]-4:C[3x6]-3:C[6]-4:O[3]-2:	C[3,6,6]-4:C[6,6]-3:C[6,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[6]O[3]H)(C[3x6]C[6,6]2)(C[6]C[6,6]HH)(O[3]C[3,6])	C[3x6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)	O[3](C[3,6,6]C[3,6]C[3x6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[3x6]C[6,6]2)(C[6]C[6,6]HH)(O[3]C[3,6]){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[3x6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6]C[6,6]C[6])(C[6,6]C[6]2C){1|C<3>,1|O<1>,2|O<2>,3|C<4>,6|H<1>}	O[3](C[3,6,6]C[3,6]C[3x6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,3|C<4>,4|H<1>}	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	3:4:4:2:	4:4:1:	4:4:	C[6,6]-3:C[3x6]-4:C[3]-4:O[3]-2:	C[5,4x6]-4:C[3,6,6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[6,6]C[5,4x6]O)(C[3x6]C[6,6]2H)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[5,4x6]C[5,3x6]C[5,5,6]C[6,6])(C[3,6,6]C[3x6]C[3]O[3])(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[6,6]C[5,4x6]O)(C[3x6]C[6,6]2H)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[5,4x6]C[5,3x6]C[5,5,6]C[6,6])(C[3,6,6]C[3x6]C[3]O[3])(O){1|C<3>,4|C<4>,6|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	115.7655	0.228	2	115.7655	0.052	2	115.7655	0.052	2	115.7655	0.052	2	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	3:4:4:2:	4:4:3:	4:4:	C[6,6]-3:C[3,6]-4:C[6]-4:O[3]-2:	C[4x6]-4:C[3,6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[6,6]C[4x6]C[6])(C[3,6]C[6]O[3]H)(C[6]O[6]CC)(O[3]C[3,6])	C[6,6](C[4x6]C[5,6,6]C[3x6]C[6,6])(C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]H)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6,6](C[6,6]C[4x6]C[6])(C[3,6]C[6]O[3]H)(C[6]O[6]CC)(O[3]C[3,6]){1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[4x6]C[5,6,6]C[3x6]C[6,6])(C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]H){1|O<1>,3|H<1>,3|O<2>,7|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	113.7720	0.514	4	113.7720	0.264	4	113.7720	0.264	4	113.7720	0.264	4	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:2:4:	4:4:3:	4:4:	C[3,6,6]-4:C[6,6]-3:O[3]-2:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[6]2O[3])(C[6,6]C[6,6]C[6])(O[3]C[3,6,6])(C[6]C[6]HH)	C[6,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6,6]C[5,6]C[6]H)(C[6]C[6]H)	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)	C[3,6,6](C[3,6,6]C[6]2O[3])(C[6,6]C[6,6]C[6])(O[3]C[3,6,6])(C[6]C[6]HH){4|C<4>,8|H<1>}	C[6,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6,6]C[5,6]C[6]H)(C[6]C[6]H){5|C<4>,7|H<1>}	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2){1|C<3>,4|C<4>,6|H<1>}	112.4220	0.000	1	112.4220	0.000	1	111.9370	0.470	2	111.9370	0.470	2	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:2:4:	4:4:3:	4:4:	C[3,6,6]-4:C[6,6]-3:O[3]-2:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[6]2O[3])(C[6,6]C[6,6]C[6])(O[3]C[3,6,6])(C[6]C[6]HH)	C[6,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6,6]C[6,6]C[6]H)(C[6]C[6]H)	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)	C[3,6,6](C[3,6,6]C[6]2O[3])(C[6,6]C[6,6]C[6])(O[3]C[3,6,6])(C[6]C[6]HH){4|C<4>,8|H<1>}	C[6,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6,6]C[6,6]C[6]H)(C[6]C[6]H){5|C<4>,7|H<1>}	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2){1|C<3>,4|C<4>,6|H<1>}	111.4520	0.000	1	111.4520	0.000	1	111.9370	0.470	2	111.9370	0.470	2	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[3x6]C[6,6]C)(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[3x6]C[6,6]C)(O){1|C<4>,2|C<3>,5|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	114.7985	0.070	2	114.6517	0.067	3	115.2347	0.825	6	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[3x6]C[6,6]C)(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[3x6]C[6,6]C)(O){2|C<3>,2|C<4>,4|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	114.3580	0.000	1	114.6517	0.067	3	115.2347	0.825	6	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]O[6,6]C)(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]O[6,6]C)(O){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|N<3>,1|O<1>,3|C<4>}	116.0740	0.000	1	115.4005	0.907	2	115.2347	0.825	6	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]O[6,6]C)(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]O[6,6]C)(O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	114.7270	0.000	1	115.4005	0.907	2	115.2347	0.825	6	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]O[6,6]H)(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]O[6,6]H)(O){1|C<3>,1|N<3>,4|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	116.6520	0.000	1	116.6520	0.000	1	115.2347	0.825	6	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[4x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[4x6]C[3x6]C[6,6]C[6])(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[4x6]C[3x6]C[6,6]C[6])(O){1|C<3>,3|C<4>,7|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	115.1010	0.000	1	114.7137	2.235	3	114.7137	2.235	3	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:1:	4:4:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6,6]-4:C[4x6]-4:O-1:	C[3,6,6]-4:C[3]-4:	C[3,6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]O)(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[4x6]C[3x6]C[6,6]C[6])(O)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	C[3,6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[4x6]C[3x6]C[6,6]C[6])(O){2|C<4>,3|C<3>,6|H<1>}	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	114.5200	2.061	2	114.7137	2.235	3	114.7137	2.235	3	115.0610	1.142	9	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:3:	4:4:	C[3,6]-4:C[6,6]-3:C[6]-4:O[3]-2:	C[3,6,6]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HH)(O[3]C[3,6])	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6]C[5,6,6]C[6]C)(C[6]C[6]H)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HH)(O[3]C[3,6]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6]C[5,6,6]C[6]C)(C[6]C[6]H){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	114.6290	0.000	1	114.6290	0.000	1	115.6657	0.842	3	115.3697	0.912	4	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:3:	4:4:	C[3,6]-4:C[6,6]-3:C[6]-4:O[3]-2:	C[3,6,6]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HO)(O[3]C[3,6])	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6]C[5,6,6]C[6]C)(C[6]C[6]H)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HO)(O[3]C[3,6]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6]C[5,6,6]C[6]C)(C[6]C[6]H){1|O<1>,2|O<2>,3|C<4>,5|H<1>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	116.1840	0.269	2	116.1840	0.072	2	115.6657	0.842	3	115.3697	0.912	4	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6,6]	O[3]	4:3:4:2:	4:4:3:	4:4:	C[5,6]-4:C[6,6]-3:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[6,6]C[6,6]C[6]C)(C[6]C[6]H)	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)	C[3,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<3>,4|C<4>,4|H<1>}	C[6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[6,6]C[6,6]C[6]C)(C[6]C[6]H){1|O<1>,4|H<1>,6|C<4>}	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,2|H<1>,5|C<4>}	114.4820	0.000	1	114.4820	0.000	1	114.4820	0.000	1	115.3697	0.912	4	114.6439	1.854	21	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:2:3:3:	4:3:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:C[6]-3:	C[3,6,6]-4:C[6]-3:O-1:	C[3,6,6]-4:C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)2	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6]C)(O)	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)	C[3,6,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6]C)(O){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2){2|C<3>,3|O<1>,4|C<4>}	107.0880	0.000	1	107.0880	0.000	1	107.0880	0.000	1	107.0880	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:2:3:3:	4:4:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:C[6]-3:	C[3,6,6]-4:C[6]-4:O-1:	C[3,6,6]-4:C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)2	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O)	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)	C[3,6,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2){2|C<3>,3|O<1>,4|C<4>}	121.3550	0.000	1	121.3550	0.000	1	121.3550	0.000	1	121.3550	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:C[6]-4:	C[3,6,6]-4:N[6,6]-3:O-1:	C[3,6,6]-4:C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[6]2O[3])(O[3]C[3,6,6])(C[6]N[6,6]O)(C[6]C[6]HH)	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(N[6,6]C[6,6]C[6])(O)	O[3](C[3,6,6]C[3,6,6]C[6]2)2	C[3,6,6](C[3,6,6]C[6]2O[3])(O[3]C[3,6,6])(C[6]N[6,6]O)(C[6]C[6]HH){4|H<1>,5|C<4>}	C[6](C[3,6,6]C[3,6,6]C[6]O[3])(N[6,6]C[6,6]C[6])(O){4|H<1>,6|C<4>}	O[3](C[3,6,6]C[3,6,6]C[6]2)2{1|N<3>,1|O<1>,4|H<1>,5|C<4>}	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:3:2:3:	4:3:1:	4:4:	C[3,6]-4:N[6,6]-3:O[3]-2:C[6]-3:	C[3,6,6]-4:N[6]-3:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O)	C[6](C[3,6,6]C[3,6]N[6,6]O[3])(N[6]C[6]C)(O)	O[3](C[3,6,6]C[3,6]N[6,6]C[6])(C[3,6]C[3,6,6]C[6a]C[6])	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[6](C[3,6,6]C[3,6]N[6,6]O[3])(N[6]C[6]C)(O){1|C<4>,2|H<1>,3|C<3>}	O[3](C[3,6,6]C[3,6]N[6,6]C[6])(C[3,6]C[3,6,6]C[6a]C[6]){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	113.6983	0.884	3	113.6983	0.782	3	113.6983	0.782	3	113.6983	0.782	3	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:4:2:3:	4:3:1:	4:4:	C[3,6,6]-4:C[6,6]-4:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6]-3:O-1:	C[3,6,6]-4:C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[6]2O[3])(C[6,6]C[6,6]C[6]C)(O[3]C[3,6,6])(C[6]C[6]O)	C[6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[6]C[6]O)(O)	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)	C[3,6,6](C[3,6,6]C[6]2O[3])(C[6,6]C[6,6]C[6]C)(O[3]C[3,6,6])(C[6]C[6]O){1|C<3>,1|O<2>,2|O<1>,3|C<4>,3|H<1>}	C[6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[6]C[6]O)(O){2|C<3>,4|C<4>}	O[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2){2|C<3>,3|O<1>,4|C<4>}	113.6270	0.000	1	113.6270	0.000	1	113.6270	0.000	1	113.6270	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:4:2:3:	4:3:4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6]-3:C-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C)	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]H)(CH3)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]H)(CH3){1|C<3>,3|C<4>,3|H<1>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<1>,1|O<2>,4|C<4>}	113.8170	0.379	3	113.8170	0.143	3	113.8170	0.143	3	113.8170	0.143	3	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:4:2:3:	4:4:1:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6]-4:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]O)	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]CH)(O)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)	C[3,6,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]O){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]CH)(O){1|C<3>,2|H<1>,4|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C){2|O<1>,5|C<4>}	115.8070	0.000	1	115.8070	0.000	1	115.8070	0.000	1	115.8070	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:4:2:3:	4:4:3:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6]-4:C-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C)	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]2H)(CHH)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]2H)(CHH){2|C<3>,3|H<1>,5|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<1>,1|O<2>,4|C<4>}	114.3680	0.000	1	114.3680	0.000	1	114.3680	0.000	1	114.3680	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6,6]	C[6]	O[3]	4:4:3:2:	4:4:1:	4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:O[3]-2:	C[3,6,6]-4:C[3,6]-4:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])	C[6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(O)	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6]){1|O<2>,3|H<1>,5|C<4>}	C[6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(O){1|O<2>,2|H<1>,3|C<4>}	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	113.6118	10.252	13	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6,6]	O[3]	3:3:4:2:	4:3:2:	4:4:	C[6,6a]-3:C[6,6]-3:C[3]-4:O[3]-2:	C[3,6]-4:C[6,6]-3:O[6]-2:	C[3,6]-4:C[3]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6])(C[3]O[3]HH)(O[3]C[3])	C[6,6](C[3,6]C[6,6a]C[3]O[3])(C[6,6]C[6]2)(O[6]C[6])	O[3](C[3,6]C[6,6a]C[6,6]C[3])(C[3]C[3,6]HH)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6])(C[3]O[3]HH)(O[3]C[3]){1|H<1>,2|C<4>,3|C<3>}	C[6,6](C[3,6]C[6,6a]C[3]O[3])(C[6,6]C[6]2)(O[6]C[6]){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	O[3](C[3,6]C[6,6a]C[6,6]C[3])(C[3]C[3,6]HH){1|O<2>,3|C<3>}	115.1840	0.000	1	115.1840	0.000	1	115.1840	0.000	1	115.1840	0.000	1	113.8404	4.068	5	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6,6]	O[3]	3:4:2:4:	4:3:2:	4:4:	C[6,6]-3:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:C[6,6]-3:O[6]-2:	C[3,6]-4:C[3,6]-4:	C[3,6](C[6,6]C[6,6]O[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CC3)	C[6,6](C[3,6]C[3,6]O[3]C)(C[6,6]C[6]2)(O[6]C[6])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[6,6]C[6,6]O[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CC3){1|C<3>,1|O<2>,3|C<4>}	C[6,6](C[3,6]C[3,6]O[3]C)(C[6,6]C[6]2)(O[6]C[6]){1|O<1>,2|C<4>,5|H<1>}	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,2|C<3>,2|O<2>}	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	113.8404	4.068	5	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6,6]	O[3]	4:3:2:1:	4:3:3:	4:4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]N[6])(C[6]C[6]H)	O[3](C[3,6]C[3,6]C[6,6]H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<3>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]N[6])(C[6]C[6]H){1|Cu<4>,1|N<3>,2|C<3>,2|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)2{4|C<3>}	114.6940	0.443	2	114.6940	0.196	2	114.6940	0.196	2	114.6940	0.196	2	113.8404	4.068	5	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6,6]	O[3]	4:3:2:1:	4:4:3:	4:4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6]-3:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]H)	O[3](C[3,6]C[3,6]C[6,6]H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]H){1|O<1>,3|C<4>,4|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)2{1|C<3>,1|H<1>,3|C<4>}	114.3350	0.000	1	114.3350	0.000	1	114.3350	0.000	1	114.3350	0.000	1	113.8404	4.068	5	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	3:4:3:2:	4:3:1:	4:4:	C[6]-3:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[5,6]-3:H-1:	C[3,6]-4:C[3]-4:	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	C[6](C[3,6]C[3]C[6]O[3])(C[5,6]C[5,6]C[5])(H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[5,6]C[5,6]C[5])(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){1|H<1>,1|O<1>,2|C<3>}	115.2750	0.000	1	115.2750	0.000	1	115.2750	0.000	1	114.9595	0.199	2	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	3:4:3:2:	4:3:1:	4:4:	C[6]-3:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3]-4:	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5,6]H)(O)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5,6]H)(O){1|C<3>,1|N<3>,3|H<1>}	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){1|H<1>,1|O<1>,2|C<3>}	114.6440	0.000	1	114.6440	0.000	1	114.6440	0.000	1	114.9595	0.199	2	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	3:4:4:2:	3:4:1:	4:4:	C[6]-3:C[3]-4:C[6]-4:O[3]-2:	C[6,6a]-3:C[3,6]-4:O-1:	C[3,6]-4:C[3]-4:	C[3,6](C[6]C[6,6a]O)(C[3]O[3]CH)(C[6]C[6]HH)(O[3]C[3])	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]O[3])(O)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	C[3,6](C[6]C[6,6a]O)(C[3]O[3]CH)(C[6]C[6]HH)(O[3]C[3]){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]O[3])(O){2|C<3>,2|C<4>,4|H<1>}	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O)	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,5|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O){1|C<3>,1|H<1>,2|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<1>,1|O<2>,5|C<4>}	117.4820	0.758	3	115.5842	3.823	9	115.4505	2.719	13	115.4505	2.719	13	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O)	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){6|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O){1|C<3>,1|H<1>,2|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){1|O<1>,1|O<2>,6|C<4>}	114.6353	1.627	6	115.5842	3.823	9	115.4505	2.719	13	115.4505	2.719	13	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:O[6]-2:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(O[6]C[6])(O){1|C<4>,1|H<1>,2|C<3>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<1>,1|O<2>,4|C<4>}	115.1495	0.711	4	115.1495	0.505	4	115.4505	2.719	13	115.4505	2.719	13	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,5,6]-4:C[3,6]-4:	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]C)(O)	O[3](C[3,5,6]C[4,5,6]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]C)(O){1|H<1>,2|C<4>}	O[3](C[3,5,6]C[4,5,6]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.7637	0.499	3	110.7637	0.249	3	110.7637	0.249	3	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-3:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6])(O)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H){2|C<3>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6])(O){1|O<1>,4|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	115.7530	0.000	1	115.7530	0.000	1	115.7530	0.000	1	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]C)(O)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]C)(O){1|H<1>,2|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	113.2210	0.000	1	113.2210	0.000	1	113.2210	0.000	1	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6,6]H)(H)	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6,6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	115.3735	0.835	2	115.3735	0.697	2	114.7622	0.779	4	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|H<1>}	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.8820	0.000	1	113.8820	0.000	1	114.7622	0.779	4	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H)	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(H){1|C<4>,1|H<1>,2|C<3>}	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H){1|C<4>,3|C<3>,3|H<1>}	114.4200	0.000	1	114.4200	0.000	1	114.7622	0.779	4	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]H)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]H)(O){1|C<3>,1|C<4>,1|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,2|C<3>,2|C<4>}	113.3410	0.000	2	113.3410	0.000	2	113.1597	0.099	3	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]H)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]H)(O){1|O<2>,2|C<4>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	112.7970	0.000	1	112.7970	0.000	1	113.1597	0.099	3	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[5,6]C)(O)	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[5,6]C)(O){2|C<4>,2|H<1>}	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	116.5390	0.000	1	116.5390	0.000	1	117.8140	1.674	3	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[6]C)(O)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(N[6]C[6]C)(O){1|C<4>,3|H<1>}	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	118.4515	0.954	2	118.4515	0.910	2	117.8140	1.674	3	114.2157	6.348	15	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,5,6]-4:C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]HH)(O)	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[3,6]C[3,5,6]O[3]H)(C[6]C[6]HH)(O){2|C<4>,2|H<1>}	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	113.0620	0.000	1	113.0620	0.000	1	113.0620	0.000	1	115.6043	3.185	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H){2|H<1>,2|O<2>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O){1|H<1>,2|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	115.0590	0.000	1	115.0590	0.000	1	115.0590	0.000	1	115.6043	3.185	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]HH)(O)	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){2|H<1>,2|O<2>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6]C[6]HH)(O){2|C<4>,2|H<1>}	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,2|O<2>,5|C<4>}	114.5910	0.000	1	114.5910	0.000	1	114.5910	0.000	1	115.6043	3.185	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]CC)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]CC)(O){1|C<3>,1|C<4>,1|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|O<1>,3|C<4>}	117.0630	0.000	1	117.0630	0.000	1	116.9713	1.266	3	115.6043	3.185	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(O)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(O){1|C<4>,2|H<1>}	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|O<1>,3|C<4>}	116.9255	1.587	2	116.9255	2.520	2	116.9713	1.266	3	115.6043	3.185	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:1:	4:4:3:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:C-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6]C)(CHH)	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H){3|C<3>,5|C<4>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]C[6]C)(CHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){3|C<3>,5|C<4>}	117.6190	0.915	4	117.6190	0.836	4	117.6190	0.836	4	117.6190	0.836	4	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:2:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:O-2:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC)	C[6](C[3,6]C[3,6]O[3]O)(C[6]C[6]H)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]O)	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC){1|C<3>,1|H<1>,1|O<1>}	C[6](C[3,6]C[3,6]O[3]O)(C[6]C[6]H)(O){1|C<3>,1|C<4>,1|N<3>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]O){2|C<3>,2|O<1>}	111.2210	0.863	2	111.2210	0.744	2	111.2210	0.744	2	111.2210	0.744	2	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:3:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[5,6]H)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[5,6]H)(O){1|C<3>,1|C<4>,1|P<4>}	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	113.4950	0.000	1	113.4950	0.000	1	113.4950	0.000	1	113.4950	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]Br)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|Br<1>,1|C<3>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]Br)(O){1|H<1>,2|C<4>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	112.4410	0.000	1	112.4410	0.000	1	111.2895	1.281	8	111.9090	4.575	9	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6,6]C)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO){1|C<3>,1|C<4>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6,6]C)(O){1|C<4>,1|H<1>,1|O<2>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	111.9450	0.000	1	111.9450	0.000	1	111.2895	1.281	8	111.9090	4.575	9	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]C)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){1|C<3>,1|C<4>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]C)(O){1|Br<1>,1|C<4>,1|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	111.7150	0.000	2	111.5925	0.020	4	111.2895	1.281	8	111.9090	4.575	9	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]C)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){2|C<3>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]C)(O){1|Br<1>,1|C<4>,1|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	111.4700	0.000	2	111.5925	0.020	4	111.2895	1.281	8	111.9090	4.575	9	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]N)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]O)	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|C<3>,1|N<3>,1|O<1>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]N)(O){1|C<3>,1|H<1>,1|O<2>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]O){2|C<3>,2|O<1>}	109.7800	1.492	2	109.7800	2.226	2	111.2895	1.281	8	111.9090	4.575	9	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO)	C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6]C)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO){2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6]C)(O){1|C<4>,3|H<1>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	111.9090	4.575	9	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:4:1:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-4:O-1:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(CH3)	C[6](C[3,6]C[3,6,6]O[3]C)(C[6]C[6]HH)(O)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(CH3){1|O<1>,2|H<1>,4|C<4>}	C[6](C[3,6]C[3,6,6]O[3]C)(C[6]C[6]HH)(O){1|C<3>,1|C<4>,2|H<1>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C){2|O<1>,5|C<4>}	110.5100	0.000	1	110.5100	0.000	1	110.5100	0.000	1	111.5443	0.821	3	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:2:3:4:	4:4:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C[6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CH3)	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HH)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CH3){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HH)(O){2|C<4>,2|H<1>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|O<1>,2|C<4>,2|H<1>}	112.0615	0.193	2	112.0615	0.037	2	112.0615	0.037	2	111.5443	0.821	3	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	3:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5a,6]-3:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H)	C[6](C[5a,6]C[5a,6,6]C[5a])(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H){1|C<4>,3|C<3>}	C[6](C[5a,6]C[5a,6,6]C[5a])(C[3,6]C[3,6]O[3]H)(O){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|O<1>,3|C<3>}	113.4210	0.000	1	113.4210	0.000	1	113.4210	0.000	1	113.4210	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:3:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(H)	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H){1|C<4>,3|C<3>,3|H<1>}	116.8520	0.000	1	116.8520	0.000	1	116.8520	0.000	1	112.6734	6.976	8	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:3:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O){2|H<1>,4|C<4>}	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	113.5070	3.381	2	111.8833	5.462	6	111.8833	5.462	6	112.6734	6.976	8	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:3:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(O){3|C<4>,3|H<1>}	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	111.0715	1.630	4	111.8833	5.462	6	111.8833	5.462	6	112.6734	6.976	8	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:3:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:N[6,6]-3:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(N[6,6]C[6,6]C[6])(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(N[6,6]C[6,6]C[6])(O){1|C<3>,3|C<4>,3|H<1>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	113.2350	0.000	1	113.2350	0.000	1	113.2350	0.000	1	112.6734	6.976	8	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:3:2:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O-2:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(OH)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(OH){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	115.0935	2.522	2	115.0935	6.362	2	115.0935	6.362	2	115.0935	6.362	2	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)2(O)	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]H)2(O){1|C<4>,2|H<1>}	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,1|O<2>,3|C<4>}	117.3745	1.193	2	117.3745	1.423	2	113.5048	9.696	6	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]O[3]H)(O){1|C<4>,1|H<1>,3|C<3>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,2|O<1>}	111.5700	0.843	4	111.5700	0.711	4	113.5048	9.696	6	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O){1|N<3>,2|C<4>,4|H<1>}	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<4>}	115.1570	0.000	1	115.1570	0.000	1	115.1570	0.000	1	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[4,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H)	C[6](C[4,6]C[4,5,5,6]C[4,5]H)(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<4>}	C[6](C[4,6]C[4,5,5,6]C[4,5]H)(C[3,6]C[3,6]O[3]H)(O){1|H<1>,1|O<2>,4|C<4>}	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,1|O<1>,3|C<4>}	114.6670	0.000	1	114.6670	0.000	1	114.6670	0.000	1	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[3,6]C[3,6]O[3]H)(O){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	114.2860	0.161	3	114.2860	0.026	3	114.2860	0.026	3	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H)	C[6](C[5,6]C[5,5,6]C[5]C)(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	C[6](C[5,6]C[5,5,6]C[5]C)(C[3,6]C[3,6]O[3]H)(O){3|H<1>,4|C<4>}	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,3|C<4>}	114.7780	0.283	2	114.7780	0.080	2	114.7780	0.080	2	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[6,6]C[6,6]C[6]Br)(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|Br<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]Br)(C[3,6]C[3,6]O[3]H)(O){2|C<4>,2|O<2>,3|H<1>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,1|O<2>,3|C<4>}	116.9550	0.000	1	116.9550	0.000	1	118.6540	2.437	3	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[6](C[6,6]C[6,6,6a]C[6,6a]O)(C[3,6]C[3,6]O[3]H)(O)	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,3|C<3>}	C[6](C[6,6]C[6,6,6a]C[6,6a]O)(C[3,6]C[3,6]O[3]H)(O){1|H<1>,4|C<3>}	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|O<1>,2|C<3>}	119.5035	0.738	2	119.5035	0.544	2	118.6540	2.437	3	114.9518	7.245	16	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:2:	3:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:O-2:	C[6,6a]-3:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]O[3]O)(O)	O[3](C[3,6]C[3,6]2C[6])(C[3,6]C[3,6]C[6]O)	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]O[3]O)(O){1|H<1>,2|C<3>,2|C<4>}	O[3](C[3,6]C[3,6]2C[6])(C[3,6]C[3,6]C[6]O){1|H<1>,1|O<1>,2|C<3>,2|C<4>,2|O<2>}	114.4250	0.855	8	114.4250	0.731	8	114.4250	0.731	8	114.4250	0.731	8	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:2:	4:3:1:	4:4:	C[3]-4:C[6]-3:O[3]-2:O[6]-2:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3]-4:	C[3,6](C[3]O[3]CH)(C[6]N[6]O)(O[3]C[3])(O[6]C[6])	C[6](C[3,6]C[3]O[3]O[6])(N[6]C[6]C)(O)	O[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)	C[3,6](C[3]O[3]CH)(C[6]N[6]O)(O[3]C[3])(O[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3]O[3]O[6])(N[6]C[6]C)(O){2|H<1>,3|C<4>}	O[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH){1|C<4>,1|N<3>,1|O<1>}	114.1930	0.000	1	114.1930	0.000	1	114.1930	0.000	1	114.1930	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:3:	3:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:C-3:	C[6,6]-3:C[3,6]-4:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO)	C[6](C[6,6]C[5,6,6]C[6])(C[3,6]C[3,6]O[3]C)(H)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6,6]C[5,6,6]C[6])(C[3,6]C[3,6]O[3]C)(H){7|C<4>}	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	116.9540	0.000	1	116.9540	0.000	1	116.9540	0.000	1	116.9540	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:4:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH)	C[6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]2H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH){1|H<1>,2|C<4>,2|O<2>}	C[6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(O){1|O<2>,2|H<1>,3|C<4>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]2H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	110.0705	5.707	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:4:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO)	C[6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O)	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O){1|H<1>,2|C<4>}	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,1|O<2>,3|C<4>}	114.6470	0.000	1	114.6470	0.000	1	109.9506	7.026	5	110.0705	5.707	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:2:4:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6]-4:C[3,6]-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CH3)	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CH3){1|H<1>,1|O<1>,2|C<4>}	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(O){1|C<4>,1|H<1>,3|C<3>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,2|O<1>}	108.7765	0.422	4	108.7765	0.178	4	109.9506	7.026	5	110.0705	5.707	6	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:3:2:	4:3:1:	4:4:	C[3]-4:C[6]-3:C[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3])	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]H)(H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]C[5]H)	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]C[5]H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	114.2460	0.000	1	114.2460	0.000	1	114.2460	0.000	1	115.3897	0.710	4	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:3:2:	4:3:1:	4:4:	C[3]-4:C[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:N[6]-3:O-1:	C[3,6]-4:C[3]-4:	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3])	C[6](C[3,6]C[3]N[6]O[3])(N[6]C[3,6]C)(O)	O[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3]){1|O<1>,2|C<3>,2|C<4>}	C[6](C[3,6]C[3]N[6]O[3])(N[6]C[3,6]C)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	115.7710	0.440	3	115.7710	0.193	3	115.7710	0.193	3	115.3897	0.710	4	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:3:2:	4:4:3:	4:4:	C[3]-4:C[6]-3:C[6]-3:O[3]-2:	C[3,6]-4:C-4:C[6]-3:	C[3,6]-4:C[3]-4:	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3])	C[6](C[3,6]C[3]C[6]O[3])(CC[5,6]HH)(C[6]C[6]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]C[5]H)	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(CC[5,6]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]C[5]H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:3:4:2:	3:4:1:	4:4:	C[3]-4:C[6]-3:C[6]-4:O[3]-2:	C[6,6a]-3:C[3,6]-4:O-1:	C[3]-4:C[3,6]-4:	C[3,6](C[3]C[6a]2O[3])(C[6]C[6,6a]O)(C[6]O[6]HH)(O[3]C[3])	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]O[3])(O)	O[3](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]2)	C[3,6](C[3]C[6a]2O[3])(C[6]C[6,6a]O)(C[6]O[6]HH)(O[3]C[3]){1|N<2>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]O[3])(O){1|O<2>,3|H<1>,4|C<3>}	O[3](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]2){1|N<2>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	117.2450	0.000	1	117.2450	0.000	1	117.2450	0.000	1	117.2450	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3x6]-4:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3]-4:	C[3,6](C[3x6]C[3x6]2H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	C[6](C[3,6]C[3x6]C[3]O[3])(C[6]C[6]C)(O)	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH)	C[3,6](C[3x6]C[3x6]2H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){2|C<3>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3x6]C[3]O[3])(C[6]C[6]C)(O){2|C<4>,4|H<1>}	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	115.1785	0.501	2	115.5227	0.481	3	115.5227	0.481	3	114.5550	4.066	4	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[3x6]-4:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:O-1:	C[3,6]-4:C[3]-4:	C[3,6](C[3x6]C[3x6]2H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	C[6](C[3,6]C[3x6]C[3]O[3])(C[6]C[6]C)(O)	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH)	C[3,6](C[3x6]C[3x6]2H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){2|C<3>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3x6]C[3]O[3])(C[6]C[6]C)(O){3|C<4>,3|H<1>}	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	116.2110	0.000	1	115.5227	0.481	3	115.5227	0.481	3	114.5550	4.066	4	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[5,6,6]-4:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3]O[3]HH)(C[6]C[6]H)(O[3]C[3])	C[6](C[3,6]C[5,6,6]C[3]O[3])(C[6]C[6]H)(H)	O[3](C[3,6]C[5,6,6]C[3]C[6])(C[3]C[3,6]HH)	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3]O[3]HH)(C[6]C[6]H)(O[3]C[3]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[3,6]C[5,6,6]C[3]O[3])(C[6]C[6]H)(H){1|O<1>,2|C<4>,3|H<1>}	O[3](C[3,6]C[5,6,6]C[3]C[6])(C[3]C[3,6]HH){1|C<3>,2|C<4>,2|H<1>}	111.6520	0.000	1	111.6520	0.000	1	111.6520	0.000	1	114.5550	4.066	4	114.1605	6.606	110	114.2151	6.033	160
486	762	962	0:SP3_SP2_SP3	C[3,6]	C[6]	O[3]	4:4:3:2:	4:3:3:	4:4:	C[5,6]-4:C[3]-4:C[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:C-3:	C[3,6]-4:C[3]-4:	C[3,6](C[5,6]C[5,6]C[5]H)(C[3]O[3]CC)(C[6]C[6]C)(O[3]C[3])	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]O)(CCC)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]CC)	C[3,6](C[5,6]C[5,6]C[5]H)(C[3]O[3]CC)(C[6]C[6]C)(O[3]C[3]){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]O)(CCC){3|H<1>,4|C<4>}	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]CC){1|H<1>,2|C<3>,2|C<4>}	112.5100	0.000	1	112.5100	0.000	1	112.5100	0.000	1	112.5100	0.000	1	114.1605	6.606	110	114.2151	6.033	160
486	762	968	0:SP3_SP-NON_SP2	C[3,6]	C[6]	H[3]	4:2:3:2:	4:3:1:	4:4:	C[3]-4:N[6]-2:C[6]-3:H[3]-2:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3])	C[6](C[3,6]C[3]H[3]N[6])(C[6]N[5,6]C)(H)	H[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3]){1|C<4>,2|N<3>}	C[6](C[3,6]C[3]H[3]N[6])(C[6]N[5,6]C)(H){1|C<3>,1|N<2>,2|H<1>}	H[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)	116.9790	0.000	1	116.9790	0.000	1	116.9790	0.000	1	116.9790	0.000	1	116.9790	0.000	1	116.9790	0.000	1
486	762	983	0:SP3_SP1_SP2	C[3,6,6]	C[6,6]	C	4:4:3:2:	4:4:1:	4:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-2:	C[3,6,6]-4:C[6,6]-4:O-1:	C[3,6,6]-4:N-1:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN)	C[6,6](C[3,6,6]C[3,5,6,6]2C)(C[6,6]C[5,6,6]HH)(O)	C(C[3,6,6]C[3,5,6,6]2C[6,6])(N)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN){2|C<3>,2|C<4>,7|H<1>}	C[6,6](C[3,6,6]C[3,5,6,6]2C)(C[6,6]C[5,6,6]HH)(O){1|H<1>,2|C<3>,2|C<4>}	C(C[3,6,6]C[3,5,6,6]2C[6,6])(N)	114.5130	0.779	2	114.5130	0.607	2	114.5130	0.607	2	114.5130	0.607	2	114.5130	0.607	2	114.6310	0.345	3
486	762	983	0:SP3_SP1_SP2	C[3,6]	C[6]	C	4:4:3:2:	4:4:2:	4:2:	C[3,6]-4:C[3]-4:C[6]-3:C-2:	C[3,6]-4:C[6]-4:N-2:	C[3,6]-4:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NN)	C(C[3,6]C[3,6]C[3]C[6])(CH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC){1|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NN){1|C<3>,1|C<4>,4|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(CH)	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	114.6310	0.345	3
486	778	778	3:SP3_SPD5_SPD5	C[3,3]	C[3]	C[3]	5:5:4:1:	4:4:4:1:1:	4:4:4:1:1:	C[3]-5:C[3]-5:C[3,3]-4:H-1:	C[3,3]-4:C[3,3]-4:C-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:C-4:H-1:H-1:	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2{1|C<4>,2|H<1>}	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2{1|C<4>,2|H<1>}	137.9340	0.000	1	137.9340	0.000	1	137.9340	0.000	1	137.9340	0.000	1	137.9340	0.000	1	104.1469	856.182	3
486	778	778	3:SP3_SPD5_SPD5	C[3]	C[3,4]	C[3,4]	5:5:1:1:	5:5:4:1:1:	5:5:4:1:1:	C[3,4]-5:C[3,4]-5:H-1:H-1:	C[3,4]-5:C[3,4]-5:C[3]-4:H-1:H-1:	C[3,4]-5:C[3,4]-5:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]2HH)2(H)2	C[3,4](C[3,4]C[3,4]C[3]HH)2(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3,4]C[3]HH)2(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]2HH)2(H)2{1|C<4>,4|H<1>}	C[3,4](C[3,4]C[3,4]C[3]HH)2(C[3]C[3,4]HH)(H)2{4|H<1>}	C[3,4](C[3,4]C[3,4]C[3]HH)2(C[3]C[3,4]HH)(H)2{4|H<1>}	87.2534	0.108	2	87.2534	0.012	2	87.2534	0.012	2	87.2534	0.012	2	87.2534	0.012	2	104.1469	856.182	3
486	778	818	5:SP3_SP2_SPD5	C[3,5]	C[3,5]	C[5]	5:2:3:1:	4:2:3:1:1:	4:3:1:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[3,5]-4:H[3]-2:C[5]-3:H-1:H-1:	C[3,5]-4:N[5]-3:H-1:	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	C[3,5](C[3,5]C[5]H[3]H)(H[3]C[3,5])(C[5]N[5]H)(H)2	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H)	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	C[3,5](C[3,5]C[5]H[3]H)(H[3]C[3,5])(C[5]N[5]H)(H)2{1|H<1>,1|P<4>}	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H){3|H<1>}	101.9110	0.000	1	101.9110	0.000	1	101.9110	0.000	1	101.9110	0.000	1	101.9110	0.000	1	101.9110	0.000	1
486	778	901	0:SP3_SP1_SPD5	C[3,5]	C[3,5]	N	5:3:2:1:	7:4:2:1:1:	4:	C[3,5]-5:C[3,5]-3:N[3]-2:N-1:	C[3,3,5]-7:C[3,5]-4:H[3]-2:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N)	C[3,5](C[3,3,5]C[3,5]H[3]2CoHH)(C[3,5]C[3,5]N[3]N)(H[3]C[3,3,5])(H)2	N(C[3,5]C[3,5]2N[3])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N){1|Co<6>,1|H<2>,4|H<1>}	C[3,5](C[3,3,5]C[3,5]H[3]2CoHH)(C[3,5]C[3,5]N[3]N)(H[3]C[3,3,5])(H)2{2|H<1>}	N(C[3,5]C[3,5]2N[3])	175.5350	0.000	1	175.5350	0.000	1	175.5350	0.000	1	175.5350	0.000	1	175.5350	0.000	1	175.5350	0.000	1
486	778	902	3:SP3_SP2_SPD5	C[3,4,4x6]	C[3,4,4,4x6]	C[3,4]	5:4:3:1:	4:4:3:3:4:	5:4:2:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4x6]-4:C[4x4,6,6]-4:C[4x4,6,6]-3:C[3,4]-3:P-4:	C[3,4,4,4x6]-5:C[3,4,4x6]-4:C[4]-2:	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir)	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir){1|C<4>,2|H<1>}	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6]){1|C<3>,2|C<4>,2|H<1>}	60.6467	0.000	1	60.6467	0.000	1	60.6467	0.000	1	60.6467	0.000	1	60.6467	0.000	1	71.8904	252.842	2
486	778	902	3:SP3_SP2_SPD5	C[3x3]	C[3,3]	C[3,3]	5:3:3:2:	4:3:2:2:1:	4:5:3:	C[3,3]-5:C[3,3]-3:O[3]-3:H[3]-2:	C[3x3]-4:C[3,3]-3:H[3]-2:O-2:H-1:	C[3x3]-4:C[3,3]-5:O[3]-3:	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H)	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H){1|C<4>}	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	83.1341	0.000	1	83.1341	0.000	1	83.1341	0.000	1	83.1341	0.000	1	83.1341	0.000	1	71.8904	252.842	2
486	778	902	5:SP3_SP2_SPD5	C[3,5]	C[3,5]	C[3,5]	5:3:2:1:	7:4:2:1:1:	5:4:2:	C[3,5]-5:C[3,5]-3:N[3]-2:N-1:	C[3,3,5]-7:C[3,5]-4:H[3]-2:H-1:H-1:	C[3,5]-5:C[3,5]-4:N[3]-2:	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N)	C[3,5](C[3,3,5]C[3,5]H[3]2CoHH)(C[3,5]C[3,5]N[3]N)(H[3]C[3,3,5])(H)2	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N){1|Co<6>,1|H<2>,4|H<1>}	C[3,5](C[3,3,5]C[3,5]H[3]2CoHH)(C[3,5]C[3,5]N[3]N)(H[3]C[3,3,5])(H)2{2|H<1>}	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5]){1|Co<6>,1|H<2>,4|H<1>}	85.8194	0.000	1	85.8194	0.000	1	85.8194	0.000	1	85.8194	0.000	1	85.8194	0.000	1	85.8194	0.000	1
486	778	909	0:SP3_SP3_SPD5	C[3,3,5,4x6]	C[3x3,5,5,7x6]	S	6:6:5:2:	6:6:6:4:1:	4:4:	B[4x3,5,5,7x6]-6:B[5x3,5,5,4x6]-6:C[3x3,5,5,7x6]-5:S-2:	B[4x3,5,5,7x6]-6:B[5x3,3x5,6,6]-6:B[5x3,5,5,4x6]-6:C[3,3,5,4x6]-4:H-1:	C[3,3,5,4x6]-4:C-4:	C[3,3,5,4x6](B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3]Os)(B[5x3,5,5,4x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]2C[3x3,5,5,7x6]H)(C[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]H)(SC)	C[3x3,5,5,7x6](B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3x3,5,4x6]B[3]Os)(B[5x3,3x5,6,6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]2H)(B[5x3,5,5,4x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]2C[3,3,5,4x6]H)(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]S)(H)	S(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(CH3)	C[3,3,5,4x6](B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3]Os)(B[5x3,5,5,4x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]2C[3x3,5,5,7x6]H)(C[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]H)(SC){1|Os<5>,2|Os<6>,1|B<5>,1|H<2>,2|B<6>,2|H<1>}	C[3x3,5,5,7x6](B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3x3,5,4x6]B[3]Os)(B[5x3,3x5,6,6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]2H)(B[5x3,5,5,4x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]2C[3,3,5,4x6]H)(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]S)(H){1|Os<5>,2|Os<6>,1|H<2>,2|B<6>,2|H<1>}	S(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(CH3)	123.8860	0.000	1	123.8860	0.000	1	123.8860	0.000	1	123.8860	0.000	1	123.8860	0.000	1	123.8860	0.000	1
486	778	930	0:SP3_SP2_SPD5	C[3,5]	C[3,4,5]	C	5:2:2:3:	4:4:2:2:1:	4:3:2:	C[3,4,5]-5:H[3]-2:C[5]-2:C-3:	C[3,5]-4:C[4,5]-4:H[3]-2:H[4]-2:H-1:	C[3,5]-4:N[5a]-3:O-2:	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O)	C[3,4,5](C[3,5]C[5]H[3]C)(C[4,5]C[5]H[4]H)(H[3]C[3,5])(H[4]H[4])(H)	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O){1|H<2>,3|H<1>}	C[3,4,5](C[3,5]C[5]H[3]C)(C[4,5]C[5]H[4]H)(H[3]C[3,5])(H[4]H[4])(H){2|H<1>}	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1
486	778	951	0:SP3_SP-NON_SPD5	C[3,3]	C[3]	H	5:5:4:1:	4:4:4:1:1:	4:	C[3]-5:C[3]-5:C[3,3]-4:H-1:	C[3,3]-4:C[3,3]-4:C-4:H-1:H-1:	C[3,3]-4:	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2	H(C[3,3]C[3,3]C[3]2)	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2{1|C<4>,2|H<1>}	H(C[3,3]C[3,3]C[3]2)	109.3255	9.238	2	109.3255	85.347	2	109.3255	85.347	2	109.3255	85.347	2	109.3255	85.347	2	113.7497	165.120	13
486	778	951	0:SP3_SP-NON_SPD5	C[3,4,4x6]	C[3,4,4,4x6]	H	5:4:3:1:	4:4:3:3:4:	4:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4x6]-4:C[4x4,6,6]-4:C[4x4,6,6]-3:C[3,4]-3:P-4:	C[3,4,4x6]-4:	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir)	H(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]C[3,4])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir){1|C<4>,2|H<1>}	H(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]C[3,4])	119.0350	0.000	1	119.0350	0.000	1	119.0350	0.000	1	119.0350	0.000	1	119.0350	0.000	1	113.7497	165.120	13
486	778	951	0:SP3_SP-NON_SPD5	C[3,5]	C[3,5]	H	5:2:3:1:	4:2:3:1:1:	4:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[3,5]-4:H[3]-2:C[5]-3:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	C[3,5](C[3,5]C[5]H[3]H)(H[3]C[3,5])(C[5]N[5]H)(H)2	H(C[3,5]C[3,5]C[5]H[3])	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	C[3,5](C[3,5]C[5]H[3]H)(H[3]C[3,5])(C[5]N[5]H)(H)2{1|H<1>,1|P<4>}	H(C[3,5]C[3,5]C[5]H[3])	123.2730	0.000	1	123.2730	0.000	1	123.2730	0.000	1	123.2730	0.000	1	123.2730	0.000	1	113.7497	165.120	13
486	778	951	0:SP3_SP-NON_SPD5	C[3]	C[3,4]	H	5:5:1:1:	5:5:4:1:1:	4:	C[3,4]-5:C[3,4]-5:H-1:H-1:	C[3,4]-5:C[3,4]-5:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]2HH)2(H)2	C[3,4](C[3,4]C[3,4]C[3]HH)2(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2HH)2(H)2{1|C<4>,4|H<1>}	C[3,4](C[3,4]C[3,4]C[3]HH)2(C[3]C[3,4]HH)(H)2{4|H<1>}	H(C[3]C[3,4]2H)	114.1176	0.115	7	114.1176	0.013	7	114.1176	0.013	7	114.1176	0.013	7	114.1176	0.013	7	113.7497	165.120	13
486	778	951	0:SP3_SP-NON_SPD5	C[3]	C[3]	H	5:2:1:1:	4:4:2:4:1:	4:	C[3]-5:H[3]-2:H-1:H-1:	C[6]-4:C[3]-4:H[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]C[6]H[3]CH)(H[3]C[3])(H)2	C[3](C[6]C[6]2Ru)(C[3]H[3]HH)(H[3]C[3])(CH3)(H)	H(C[3]C[3]H[3]H)	C[3](C[3]C[6]H[3]CH)(H[3]C[3])(H)2{1|Ru<10>,2|C<4>}	C[3](C[6]C[6]2Ru)(C[3]H[3]HH)(H[3]C[3])(CH3)(H){2|C<4>,2|H<1>}	H(C[3]C[3]H[3]H)	109.4818	41.242	2	109.4818	1700.868	2	109.4818	1700.868	2	109.4818	1700.868	2	109.4818	1700.868	2	113.7497	165.120	13
486	778	956	0:SP3_SP2_SPD5	C[3,6]	C[3,6]	N	3:5:2:3:	4:4:2:1:1:	4:3:4:	C[5a,6]-3:C[3,6]-5:H[3]-2:N-3:	C[3,6]-4:C[6]-4:H[3]-2:H-1:H-1:	C[3,6]-4:C-3:C-4:	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC)	C[3,6](C[3,6]C[5a,6]H[3]N)(C[6]C[5,6]HH)(H[3]C[3,6])(H)2	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[5a,6]H[3]N)(C[6]C[5,6]HH)(H[3]C[3,6])(H)2{2|C<3>,2|S<2>}	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1
486	778	968	0:SP3_SP-NON_SPD5	C[3,5]	C[3,4,5]	H[3]	5:2:2:3:	4:4:2:2:1:	5:4:	C[3,4,5]-5:H[3]-2:C[5]-2:C-3:	C[3,5]-4:C[4,5]-4:H[3]-2:H[4]-2:H-1:	C[3,4,5]-5:C[3,5]-4:	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O)	C[3,4,5](C[3,5]C[5]H[3]C)(C[4,5]C[5]H[4]H)(H[3]C[3,5])(H[4]H[4])(H)	H[3](C[3,4,5]C[3,5]C[4,5]H[4]H)(C[3,5]C[3,4,5]C[5]C)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O){1|H<2>,3|H<1>}	C[3,4,5](C[3,5]C[5]H[3]C)(C[4,5]C[5]H[4]H)(H[3]C[3,5])(H[4]H[4])(H){2|H<1>}	H[3](C[3,4,5]C[3,5]C[4,5]H[4]H)(C[3,5]C[3,4,5]C[5]C)	36.4214	0.000	1	36.4214	0.000	1	36.4214	0.000	1	36.4214	0.000	1	36.4214	0.000	1	47.2234	92.130	6
486	778	968	0:SP3_SP-NON_SPD5	C[3,5]	C[3,5]	H[3]	5:2:3:1:	4:2:3:1:1:	5:4:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[3,5]-4:H[3]-2:C[5]-3:H-1:H-1:	C[3,5]-5:C[3,5]-4:	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	C[3,5](C[3,5]C[5]H[3]H)(H[3]C[3,5])(C[5]N[5]H)(H)2	H[3](C[3,5]C[3,5]C[5]HH)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	C[3,5](C[3,5]C[5]H[3]H)(H[3]C[3,5])(C[5]N[5]H)(H)2{1|H<1>,1|P<4>}	H[3](C[3,5]C[3,5]C[5]HH)(C[3,5]C[3,5]C[5]H)	48.8719	0.000	1	48.8719	0.000	1	48.8719	0.000	1	48.8719	0.000	1	48.8719	0.000	1	47.2234	92.130	6
486	778	968	0:SP3_SP-NON_SPD5	C[3,6]	C[3,6]	H[3]	3:5:2:3:	4:4:2:1:1:	4:5:	C[5a,6]-3:C[3,6]-5:H[3]-2:N-3:	C[3,6]-4:C[6]-4:H[3]-2:H-1:H-1:	C[3,6]-4:C[3,6]-5:	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC)	C[3,6](C[3,6]C[5a,6]H[3]N)(C[6]C[5,6]HH)(H[3]C[3,6])(H)2	H[3](C[3,6]C[5a,6]C[3,6]N)(C[3,6]C[3,6]C[6]HH)	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[5a,6]H[3]N)(C[6]C[5,6]HH)(H[3]C[3,6])(H)2{2|C<3>,2|S<2>}	H[3](C[3,6]C[5a,6]C[3,6]N)(C[3,6]C[3,6]C[6]HH)	52.2922	0.000	1	52.2922	0.000	1	52.2922	0.000	1	52.2922	0.000	1	52.2922	0.000	1	47.2234	92.130	6
486	778	968	0:SP3_SP-NON_SPD5	C[3]	C[3]	H[3]	5:2:1:1:	4:4:2:4:1:	5:4:	C[3]-5:H[3]-2:H-1:H-1:	C[6]-4:C[3]-4:H[3]-2:C-4:H-1:	C[3]-5:C[3]-4:	C[3](C[3]C[6]H[3]CH)(H[3]C[3])(H)2	C[3](C[6]C[6]2Ru)(C[3]H[3]HH)(H[3]C[3])(CH3)(H)	H[3](C[3]C[3]C[6]CH)(C[3]C[3]HH)	C[3](C[3]C[6]H[3]CH)(H[3]C[3])(H)2{1|Ru<10>,2|C<4>}	C[3](C[6]C[6]2Ru)(C[3]H[3]HH)(H[3]C[3])(CH3)(H){2|C<4>,2|H<1>}	H[3](C[3]C[3]C[6]CH)(C[3]C[3]HH)	34.2856	0.000	1	34.2856	0.000	1	34.2856	0.000	1	34.2856	0.000	1	34.2856	0.000	1	47.2234	92.130	6
486	778	968	0:SP3_SP-NON_SPD5	C[3x3]	C[3,3]	H[3]	5:3:3:2:	4:3:2:2:1:	5:4:	C[3,3]-5:C[3,3]-3:O[3]-3:H[3]-2:	C[3x3]-4:C[3,3]-3:H[3]-2:O-2:H-1:	C[3,3]-5:C[3x3]-4:	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H)	H[3](C[3,3]C[3,3]C[3x3]HO)(C[3x3]C[3,3]2O[3])	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H){1|C<4>}	H[3](C[3,3]C[3,3]C[3x3]HO)(C[3x3]C[3,3]2O[3])	54.4534	0.000	1	54.4534	0.000	1	54.4534	0.000	1	54.4534	0.000	1	55.7348	3.284	2	47.2234	92.130	6
486	778	968	0:SP3_SP-NON_SPD5	C[3x3]	C[3,3]	H[3]	7:6:5:2:	7:4:2:1:1:	4:5:	C[3x3,4]-7:C[3x3]-6:C[3,3]-5:H[3]-2:	C[3x3,4]-7:C[3x3]-4:H[3]-2:H-1:H-1:	C[3x3]-4:C[3,3]-5:	C[3x3](C[3x3,4]C[3,3]2C[3x3]C[4]2C[6])(C[3x3]C[3x3,4]C[3,3]C[3]HH)(C[3,3]C[3x3,4]H[3]HH)(H[3]C[3,3])	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]H[3])(H[3]C[3x3])(H)2	H[3](C[3x3]C[3x3,4]C[3,3]C[3x3])(C[3,3]C[3x3,4]C[3x3]HH)	C[3x3](C[3x3,4]C[3,3]2C[3x3]C[4]2C[6])(C[3x3]C[3x3,4]C[3,3]C[3]HH)(C[3,3]C[3x3,4]H[3]HH)(H[3]C[3,3]){1|H<2>,3|C<4>,5|H<1>}	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]H[3])(H[3]C[3x3])(H)2{1|C<5>,1|H<2>,2|C<4>,5|H<1>}	H[3](C[3x3]C[3x3,4]C[3,3]C[3x3])(C[3,3]C[3x3,4]C[3x3]HH)	57.0162	0.000	1	57.0162	0.000	1	57.0162	0.000	1	57.0162	0.000	1	55.7348	3.284	2	47.2234	92.130	6
486	786	951	0:SP3_SP-NON_SP3	C[3]	B[5,5]	H	4:4:2:1:	4:4:2:2:	4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H)	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2	H(C[3]B[5,5]C[3]O[3])	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H){3|C<4>,4|C<3>}	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2{1|C<3>,2|C<4>,2|O<1>,6|H<1>}	H(C[3]B[5,5]C[3]O[3])	115.6500	0.000	1	115.6500	0.000	1	115.8807	0.128	3	115.8807	0.128	3	115.3526	0.970	7	115.3526	0.970	7
486	786	951	0:SP3_SP-NON_SP3	C[3]	B[5,5]	H	4:4:2:1:	4:4:2:2:	4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H)	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2	H(C[3]B[5,5]C[3]O[3])	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,3|C<4>}	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2{2|O<1>,3|C<4>,6|H<1>}	H(C[3]B[5,5]C[3]O[3])	115.6990	0.000	1	115.6990	0.000	1	115.8807	0.128	3	115.8807	0.128	3	115.3526	0.970	7	115.3526	0.970	7
486	786	951	0:SP3_SP-NON_SP3	C[3]	B[5,5]	H	4:4:2:1:	4:4:2:2:	4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H)	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2	H(C[3]B[5,5]C[3]O[3])	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H){2|C<3>,3|C<4>}	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2{2|C<4>,2|O<1>,7|H<1>}	H(C[3]B[5,5]C[3]O[3])	116.2930	0.000	1	116.2930	0.000	1	115.8807	0.128	3	115.8807	0.128	3	115.3526	0.970	7	115.3526	0.970	7
486	786	951	0:SP3_SP-NON_SP3	C[3]	B[5,5]	H	4:4:4:1:	4:4:2:2:	4:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	B[5,5](N[5,5]C[5]2C)(C[3]C[3]2H)(O[5]C[5])2	H(C[3]B[5,5]C[3]2)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	B[5,5](N[5,5]C[5]2C)(C[3]C[3]2H)(O[5]C[5])2{1|C<4>,2|O<1>,7|H<1>}	H(C[3]B[5,5]C[3]2)	114.9565	1.169	4	114.9565	1.367	4	114.9565	1.367	4	114.9565	1.367	4	115.3526	0.970	7	115.3526	0.970	7
486	786	962	0:SP3_SP3_SP3	C[3]	B[5,5]	O[3]	4:4:2:1:	4:4:2:2:	4:4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H)	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2	O[3](C[3]B[5,5]C[3]H)(C[3]C[6a]C[3]H)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H){3|C<4>,4|C<3>}	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2{1|C<3>,2|C<4>,2|O<1>,6|H<1>}	O[3](C[3]B[5,5]C[3]H)(C[3]C[6a]C[3]H){1|N<4>,2|C<3>,2|O<2>}	114.3380	0.000	1	114.3380	0.000	1	114.1950	0.019	3	114.1950	0.019	3	114.1950	0.019	3	114.1950	0.019	3
486	786	962	0:SP3_SP3_SP3	C[3]	B[5,5]	O[3]	4:4:2:1:	4:4:2:2:	4:4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H)	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,3|C<4>}	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2{2|O<1>,3|C<4>,6|H<1>}	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH){1|N<4>,2|O<2>}	114.1870	0.000	1	114.1870	0.000	1	114.1950	0.019	3	114.1950	0.019	3	114.1950	0.019	3	114.1950	0.019	3
486	786	962	0:SP3_SP3_SP3	C[3]	B[5,5]	O[3]	4:4:2:1:	4:4:2:2:	4:4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	N[5,5]-4:C[3]-4:O[5]-2:O[5]-2:	C[3]-4:C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H)	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H){2|C<3>,3|C<4>}	B[5,5](N[5,5]C[6,6]C[5]2)(C[3]C[3]O[3]H)(O[5]C[5])2{2|C<4>,2|O<1>,7|H<1>}	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH){1|N<4>,2|O<2>}	114.0600	0.000	1	114.0600	0.000	1	114.1950	0.019	3	114.1950	0.019	3	114.1950	0.019	3	114.1950	0.019	3
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	3:3:1:1:	4:	4:	C[3]-3:C[3]-3:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3])2(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3])2(Cl)2{4|C<3>}	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	108.0340	0.000	1	108.0340	0.000	1	108.0340	0.000	1	108.0340	0.000	1	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2	Cl(C[3]C[3]N[3]Cl)	Cl(C[3]C[3]N[3]Cl)	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2{4|C<3>}	Cl(C[3]C[3]N[3]Cl)	Cl(C[3]C[3]N[3]Cl)	110.2565	0.261	2	110.2565	0.068	2	110.2565	0.068	2	110.2565	0.068	2	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2	Cl(C[3]C[3,4]C[3]Cl)	Cl(C[3]C[3,4]C[3]Cl)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2{1|C<3>,1|N<3>,2|H<1>}	Cl(C[3]C[3,4]C[3]Cl)	Cl(C[3]C[3,4]C[3]Cl)	112.9790	0.000	1	112.9790	0.000	1	112.9790	0.000	1	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2	Cl(C[3]C[3,5,6]2Cl)	Cl(C[3]C[3,5,6]2Cl)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2{4|C<4>,7|H<1>}	Cl(C[3]C[3,5,6]2Cl)	Cl(C[3]C[3,5,6]2Cl)	109.2720	0.000	1	109.2720	0.000	1	109.2645	0.000	2	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2	Cl(C[3]C[3,5,6]2Cl)	Cl(C[3]C[3,5,6]2Cl)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2{1|C<4>,2|C<3>,6|H<1>}	Cl(C[3]C[3,5,6]2Cl)	Cl(C[3]C[3,5,6]2Cl)	109.2570	0.000	1	109.2570	0.000	1	109.2645	0.000	2	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2	Cl(C[3]C[3,5,6]C[3]Cl)	Cl(C[3]C[3,5,6]C[3]Cl)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	Cl(C[3]C[3,5,6]C[3]Cl)	Cl(C[3]C[3,5,6]C[3]Cl)	110.9515	0.260	2	110.9515	0.067	2	110.9515	0.067	2	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2	Cl(C[3]C[3,5]C[3]Cl)	Cl(C[3]C[3,5]C[3]Cl)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	Cl(C[3]C[3,5]C[3]Cl)	Cl(C[3]C[3,5]C[3]Cl)	108.4230	0.000	1	108.4230	0.000	1	107.3180	2.442	2	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2	Cl(C[3]C[3,5]C[3]Cl)	Cl(C[3]C[3,5]C[3]Cl)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2{1|N<3>,2|C<3>,2|H<1>}	Cl(C[3]C[3,5]C[3]Cl)	Cl(C[3]C[3,5]C[3]Cl)	106.2130	0.000	1	106.2130	0.000	1	107.3180	2.442	2	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2{3|C<4>,3|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	109.7240	0.000	1	109.7240	0.000	1	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	109.3930	0.000	1	109.4411	0.285	11	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	110.0987	0.166	3	109.4411	0.285	11	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	109.1661	0.401	7	109.4411	0.285	11	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]C)2(Cl)2{2|C<4>,4|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	109.4340	0.000	1	109.4340	0.000	1	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{1|C<3>,2|C<4>,2|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	111.0065	0.097	2	111.2973	0.121	4	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{2|C<3>,4|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	111.4970	0.000	1	111.2973	0.121	4	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{2|C<4>,4|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	111.6790	0.000	1	111.2973	0.121	4	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2{2|C<3>,4|H<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	110.9130	0.000	1	110.9130	0.000	1	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)2{2|C<3>,2|H<1>,3|C<4>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	110.8050	0.331	2	110.8050	0.110	2	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2{2|C<4>,2|O<1>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	110.2060	0.000	1	110.2060	0.000	1	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)2	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<3>,2|H<1>,3|C<4>}	Cl(C[3]C[3,6]2Cl)	Cl(C[3]C[3,6]2Cl)	110.7370	0.000	1	110.7370	0.000	1	110.0757	0.785	22	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	108.1938	0.376	6	108.1424	0.204	25	108.2763	0.421	27	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	108.2354	0.208	8	108.1424	0.204	25	108.2763	0.421	27	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	108.0468	0.608	11	108.1424	0.204	25	108.2763	0.421	27	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2{2|C<4>,4|H<1>}	Cl(C[3]C[3,6]C[3]Cl)	Cl(C[3]C[3,6]C[3]Cl)	109.9490	0.066	2	109.9490	0.004	2	108.2763	0.421	27	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	110.3857	1.052	6	110.3857	1.107	6	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	110.2380	0.636	2	110.2380	0.405	2	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	111.3780	0.515	2	111.3780	0.265	2	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)2(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[3]CH)2(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	111.0820	0.110	2	111.0820	0.012	2	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	109.4855	0.084	2	109.4855	0.007	2	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2{4|C<3>}	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	111.0720	0.461	2	111.0720	0.213	2	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2{2|C<4>,3|C<3>}	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	109.4550	0.756	6	109.4550	0.571	6	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	790	0:SP3_SP-NON_SP-NON	C[3]	Cl	Cl	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	Cl(C[3]C[3]2Cl)	Cl(C[3]C[3]2Cl)	111.2900	0.137	3	111.2900	0.019	3	110.3770	0.939	25	109.5382	1.815	81	109.5374	1.790	84	109.5374	1.790	84
486	790	902	0:SP3_SP-NON_SP2	C[3]	Cl	C[3]	3:3:1:1:	4:	3:4:3:	C[3]-3:C[3]-3:Cl-1:Cl-1:	C[3]-4:	C[3]-3:C[3]-4:C[6a]-3:	C[3](C[3]C[6a]C[3])2(Cl)2	Cl(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(Cl)2{4|C<3>}	Cl(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	121.5185	0.810	4	121.5185	0.656	4	121.5185	0.656	4	121.5185	0.656	4	121.5185	0.656	4	121.5185	0.656	4
486	790	930	0:SP3_SP-NON_SP2	C[3]	Cl	C	4:2:3:1:	4:	4:3:1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	Cl(C[3]C[3]O[3]C)	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	Cl(C[3]C[3]O[3]C)	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	110.8275	0.924	2	110.8275	0.854	2	110.8275	0.854	2	110.5943	0.590	3	111.1323	5.162	6	111.1323	5.162	6
486	790	930	0:SP3_SP-NON_SP2	C[3]	Cl	C	4:2:3:1:	4:	4:3:1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	Cl(C[3]C[3]O[3]C)	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	Cl(C[3]C[3]O[3]C)	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	110.5943	0.590	3	111.1323	5.162	6	111.1323	5.162	6
486	790	930	0:SP3_SP-NON_SP2	C[3]	Cl	C	4:3:3:1:	4:	4:3:1:	C[3]-4:N[3]-3:C-3:Cl-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	Cl(C[3]C[3]N[3]C)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	Cl(C[3]C[3]N[3]C)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	111.0645	4.549	2	111.0645	20.692	2	111.0645	20.692	2	111.0645	20.692	2	111.1323	5.162	6	111.1323	5.162	6
486	790	930	0:SP3_SP-NON_SP2	C[3]	Cl	C	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:C-3:Cl-1:	C[3]-4:	C[3]-4:C-3:Cl-1:	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl)	Cl(C[3]C[3]2C)	C(C[3]C[3]2Cl)(CCC)(Cl)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl){4|C<3>}	Cl(C[3]C[3]2C)	C(C[3]C[3]2Cl)(CCC)(Cl)	112.8820	0.000	1	112.8820	0.000	1	112.8820	0.000	1	112.8820	0.000	1	111.1323	5.162	6	111.1323	5.162	6
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H)	Cl(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]Cl)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H){2|C<3>}	Cl(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]Cl)	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3,5,6,6]-4:C[3,6,6]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H)	Cl(C[3]C[3,5,6,6]C[3,6,6]H)	H(C[3]C[3,5,6,6]C[3,6,6]Cl)	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H){1|C<3>,4|H<1>,6|C<4>}	Cl(C[3]C[3,5,6,6]C[3,6,6]H)	H(C[3]C[3,5,6,6]C[3,6,6]Cl)	110.4240	0.000	1	110.4240	0.000	1	110.4240	0.000	1	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H)	Cl(C[3]C[3,5,6]C[3]H)	H(C[3]C[3,5,6]C[3]Cl)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	Cl(C[3]C[3,5,6]C[3]H)	H(C[3]C[3,5,6]C[3]Cl)	110.9945	4.002	2	110.9945	16.012	2	110.9945	16.012	2	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	Cl(C[3]C[3,6]2H)	H(C[3]C[3,6]2Cl)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	Cl(C[3]C[3,6]2H)	H(C[3]C[3,6]2Cl)	114.9470	0.000	1	114.9470	0.000	1	114.9470	0.000	1	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	115.0590	0.000	1	115.0590	0.000	1	115.3918	0.079	4	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	115.2610	0.000	1	115.2610	0.000	1	115.3918	0.079	4	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	115.6510	0.000	1	115.6510	0.000	1	115.3918	0.079	4	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	951	0:SP3_SP-NON_SP-NON	C[3]	Cl	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	Cl(C[3]C[3]2H)	H(C[3]C[3]2Cl)	115.5960	0.000	1	115.5960	0.000	1	115.3918	0.079	4	113.6159	7.795	8	113.8258	7.217	9	113.8258	7.217	9
486	790	962	0:SP3_SP-NON_SP3	C[3]	Cl	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	Cl(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	Cl(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC){2|C<3>}	116.1990	0.455	2	116.1990	0.207	2	115.6110	1.141	3	115.6110	1.141	3	115.6110	1.141	3	115.6110	1.141	3
486	790	962	0:SP3_SP-NON_SP3	C[3]	Cl	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	Cl(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	Cl(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC){2|C<3>}	114.4350	0.000	1	114.4350	0.000	1	115.6110	1.141	3	115.6110	1.141	3	115.6110	1.141	3	115.6110	1.141	3
486	794	920	4:SP3_SP3_SPD5	C[3,4x4,5]	C[4,4,5]	O[4x3,4,4]	7:4:3:5:	5:4:2:1:1:	6:5:7:4:	C[6x3,4,4]-7:O[4x3,4,4]-4:H[3,4,4,5]-3:C[4,4,5]-5:	C[4x3,4,4,5]-5:C[3,4x4,5]-4:O-2:H-1:H-1:	C[4x3,4,4,5]-6:C[4x3,4,4,5]-5:C[6x3,4,4]-7:C[3,4x4,5]-4:	C[3,4x4,5](C[6x3,4,4]C[4x3,4,4,5]2O[4x3,4,4]H[3,3]H[3]H)(O[4x3,4,4]C[4x3,4,4,5]2C[6x3,4,4])(H[3,4,4,5]C[4x3,4,4,5]H[3])(C[4,4,5]C[4x3,4,4,5]HHO)	C[4,4,5](C[4x3,4,4,5]C[4x3,4,4,5]C[6x3,4,4]O[4x3,4,4]H[3,3])(C[3,4x4,5]C[6x3,4,4]H[3,4,4,5]O[4x3,4,4])(OC[6a])(H)2	O[4x3,4,4](C[4x3,4,4,5]C[4x3,4,4,5]C[6x3,4,4]H[3,4,4,5]H[3]H)(C[4x3,4,4,5]C[4x3,4,4,5]C[6x3,4,4]C[4,4,5]H[3,3])(C[6x3,4,4]C[4x3,4,4,5]2C[3,4x4,5]H[3,3]H[3]H)(C[3,4x4,5]C[6x3,4,4]H[3,4,4,5]C[4,4,5])	C[3,4x4,5](C[6x3,4,4]C[4x3,4,4,5]2O[4x3,4,4]H[3,3]H[3]H)(O[4x3,4,4]C[4x3,4,4,5]2C[6x3,4,4])(H[3,4,4,5]C[4x3,4,4,5]H[3])(C[4,4,5]C[4x3,4,4,5]HHO){1|H<1>}	C[4,4,5](C[4x3,4,4,5]C[4x3,4,4,5]C[6x3,4,4]O[4x3,4,4]H[3,3])(C[3,4x4,5]C[6x3,4,4]H[3,4,4,5]O[4x3,4,4])(OC[6a])(H)2{2|H<1>,2|H<2>}	O[4x3,4,4](C[4x3,4,4,5]C[4x3,4,4,5]C[6x3,4,4]H[3,4,4,5]H[3]H)(C[4x3,4,4,5]C[4x3,4,4,5]C[6x3,4,4]C[4,4,5]H[3,3])(C[6x3,4,4]C[4x3,4,4,5]2C[3,4x4,5]H[3,3]H[3]H)(C[3,4x4,5]C[6x3,4,4]H[3,4,4,5]C[4,4,5]){1|O<2>,2|H<1>}	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1
486	813	902	0:SP3_SP2_SP2	C[3]	N[5a]	C[3]	3:3:2:3:	4:3:3:	4:3:2:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C[3]-4:C[5a]-3:C[5a]-3:	C[3]-4:C[6a]-3:N[3]-2:	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	N[5a](C[3]C[3]N[3]C)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[3]C[3]N[3]C)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	120.7480	0.000	1	120.7480	0.000	1	120.7480	0.000	1	120.7480	0.000	1	120.7480	0.000	1	120.7480	0.000	1
486	813	930	0:SP3_SP2_SP2	C[3]	N[5a]	C	3:3:2:3:	4:3:3:	4:2:1:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C[3]-4:C[5a]-3:C[5a]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	N[5a](C[3]C[3]N[3]C)(C[5a]C[5a]H)(C[5a]N[5a]H)	C(C[3]N[5a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[3]C[3]N[3]C)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C(C[3]N[5a]C[3]N[3])(OC)(O)	117.5790	0.000	1	117.5790	0.000	1	117.5790	0.000	1	117.5790	0.000	1	116.4233	1.085	3	116.4233	1.085	3
486	813	930	0:SP3_SP2_SP2	C[3]	N[5a]	C	3:4:4:3:	3:4:2:	4:3:1:	N[5a]-3:C[3]-4:C[3]-4:C-3:	C[5a]-3:C[3]-4:N[5a]-2:	C[3]-4:C[6a]-3:O-1:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O)	N[5a](C[5a]N[5a]H)(C[3]C[3]2C)(N[5a]C[5a])	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)(C[3]C[3]2C)(N[5a]C[5a]){5|H<1>}	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	115.8455	0.409	2	115.8455	0.168	2	115.8455	0.168	2	115.8455	0.168	2	116.4233	1.085	3	116.4233	1.085	3
486	813	951	0:SP3_SP-NON_SP2	C[3]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[3]-4:	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[3]C[3]2H)	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[3]C[3]2H){4|C<3>,4|H<1>}	H(C[3]N[5a]C[3]2)	116.4510	0.000	1	116.4510	0.000	1	116.4585	0.000	2	116.3217	0.056	3	114.6620	4.617	6	114.6620	4.617	6
486	813	951	0:SP3_SP-NON_SP2	C[3]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[3]-4:	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H)	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|N<3>,1|O<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H){2|C<3>,6|H<1>}	H(C[3]N[5a]C[3]2)	116.4660	0.000	1	116.4660	0.000	1	116.4585	0.000	2	116.3217	0.056	3	114.6620	4.617	6	114.6620	4.617	6
486	813	951	0:SP3_SP-NON_SP2	C[3]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[3]-4:	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H)	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H){1|Se<1>,1|C<3>,1|N<3>,1|O<1>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H){1|C<3>,5|H<1>}	H(C[3]N[5a]C[3]2)	116.0480	0.000	1	116.0480	0.000	1	116.0480	0.000	1	116.3217	0.056	3	114.6620	4.617	6	114.6620	4.617	6
486	813	951	0:SP3_SP-NON_SP2	C[3]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[5a]-3:C[3]-4:N[5a]-2:	C[3]-4:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	N[5a](C[5a]C[5a]H)(C[3]C[3]2H)(N[5a]C[5a])	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[3]C[3]2H)(N[5a]C[5a]){1|C<3>,5|H<1>}	H(C[3]N[5a]C[3]2)	114.0390	0.000	2	114.0390	0.000	2	113.0023	3.224	3	113.0023	3.224	3	114.6620	4.617	6	114.6620	4.617	6
486	813	951	0:SP3_SP-NON_SP2	C[3]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[5a]-3:C[3]-4:N[5a]-2:	C[3]-4:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	N[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a])	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,2|N<2>}	N[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){4|H<1>}	H(C[3]N[5a]C[3]2)	110.9290	0.000	1	110.9290	0.000	1	113.0023	3.224	3	113.0023	3.224	3	114.6620	4.617	6	114.6620	4.617	6
486	813	962	0:SP3_SP2_SP3	C[3,5]	N[5a]	O[3]	4:4:3:2:	4:3:3:	4:4:	C[5,6]-4:C[3,5]-4:N[5a]-3:O[3]-2:	C[3,5]-4:C[5a]-3:C[5a]-3:	C[3,5]-4:C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(N[5a]C[5a]2)(O[3]C[3,5])	N[5a](C[3,5]C[3,5]C[5,6]O[3])(C[5a]C[5a]H)(C[5a]N[5a]H)	O[3](C[3,5]C[3,5]C[5,6]N[5a])(C[3,5]C[3,5]C[5]H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(N[5a]C[5a]2)(O[3]C[3,5]){1|C<3>,1|N<2>,2|C<4>,7|H<1>}	N[5a](C[3,5]C[3,5]C[5,6]O[3])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,4|C<4>}	O[3](C[3,5]C[3,5]C[5,6]N[5a])(C[3,5]C[3,5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1
486	818	818	0:SP3_SP2_SP2	C[3,5,6]	C[5,6]	C[5]	4:3:4:3:	4:4:3:	4:2:1:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[3,5,6]-4:C[5,6]-4:C[5]-3:	C[3,5,6]-4:O[5]-2:O-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[5,6](C[3,5,6]C[3,5,6]C[3]C[5])(C[5,6]C[6]O[5]H)(C[5]C[5,5]H)	C[5](C[3,5,6]C[3,5,6]C[5,6]C[3])(O[5]C[5])(O)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[3,5,6]C[3,5,6]C[3]C[5])(C[5,6]C[6]O[5]H)(C[5]C[5,5]H){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[5](C[3,5,6]C[3,5,6]C[5,6]C[3])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	124.4865	0.118	2	124.4865	0.014	2	124.4865	0.014	2	124.4865	0.014	2	124.4865	0.014	2	120.9282	16.889	4
486	818	818	0:SP3_SP2_SP2	C[3]	C[5]	C[5]	3:3:4:4:	4:3:2:	4:3:2:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[3]-4:N[5]-3:O[5]-2:	C[3]-4:N[5]-3:O[5]-2:	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2	C[5](C[3]C[3]2C[5])(N[5]C[5,5]Ni)(O[5]C[5,5])	C[5](C[3]C[3]2C[5])(N[5]C[5,5]Ni)(O[5]C[5,5])	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2{1|Ni<4>,4|C<4>}	C[5](C[3]C[3]2C[5])(N[5]C[5,5]Ni)(O[5]C[5,5]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,6|H<1>}	C[5](C[3]C[3]2C[5])(N[5]C[5,5]Ni)(O[5]C[5,5]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,6|H<1>}	117.3700	0.091	2	117.3700	0.008	2	117.3700	0.008	2	117.3700	0.008	2	117.3700	0.008	2	120.9282	16.889	4
486	818	818	5:SP3_SP2_SP2	C[3,5,6,6]	C[5,6,6]	C[5,6,6]	4:3:3:2:	4:4:3:	4:4:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:O[3]-2:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6])	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2C[6a])(C[5,6,6]C[5,6,6]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6]){1|N<3>,2|C<4>,7|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2C[6a])(C[5,6,6]C[5,6,6]2){1|N<3>,2|C<4>,8|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2){1|N<3>,4|C<4>,6|C<3>}	107.6240	0.000	1	107.6240	0.000	1	107.6240	0.000	1	107.6240	0.000	1	106.0710	1.822	3	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5,6,6]	C[5,6,6]	C[5,6,6]	4:3:3:4:	4:3:4:	4:3:4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)2(C[3]C[3,5,6,6]CC)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)2(C[3]C[3,5,6,6]CC){2|Ru<5>,2|C<4>,6|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru){1|Ru<5>,3|C<4>,7|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru){1|Ru<5>,3|C<4>,7|C<3>}	105.2945	0.161	2	105.2945	0.026	2	105.2945	0.026	2	105.2945	0.026	2	106.0710	1.822	3	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5,6]	C[5]	3:4:4:3:	4:4:3:	4:4:1:	C[5,6]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[5,6]-4:C[6]-3:	C[3,5]-4:C[5]-4:O-1:	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O)	C[5,6](C[3,5]C[3]2C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]C)	C[5](C[3,5]C[5,6]C[3]2)(C[5]C[5,6]HH)(O)	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O){3|C<4>,3|H<1>}	C[5,6](C[3,5]C[3]2C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]C){10|H<1>,1|N<3>,1|O<1>}	C[5](C[3,5]C[5,6]C[3]2)(C[5]C[5,6]HH)(O){1|C<3>,1|C<4>,5|H<1>}	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	3:3:3:2:	4:2:4:	4:3:1:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:N[5]-2:C-4:	C[3,5]-4:N[5]-3:O-1:	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3)	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O){1|C<3>,1|C<4>}	104.4730	0.000	1	104.4730	0.000	1	104.4730	0.000	1	104.4730	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	3:3:3:2:	4:3:1:	4:2:4:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:N[5]-2:C-4:	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O)	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O){1|C<4>,3|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3){1|O<1>,2|C<3>}	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	3:3:4:4:	3:4:1:	3:4:1:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,5]-4:O-1:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|H<1>,1|O<1>,2|C<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|H<1>,1|O<1>,2|C<2>,4|C<3>}	106.4415	0.593	2	106.4415	0.352	2	106.4415	0.352	2	106.4415	0.352	2	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	3:4:4:3:	4:3:3:	4:2:1:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[5]-3:C[6a]-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]O[5])(C[6a]C[6a]2)	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O)	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]O[5])(C[6a]C[6a]2){1|O<1>,4|C<3>,6|H<1>}	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O){2|C<3>,4|H<1>}	105.3630	0.000	1	105.3630	0.000	1	105.3630	0.000	1	105.3630	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:3:3:2:	4:3:1:	4:2:4:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:N[5]-2:C-4:	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O)	C[5](C[3,5]C[3]C[5]O[3])(N[5]N[5])(CH3)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3]){3|C<3>}	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[3,5]C[3]C[5]O[3])(N[5]N[5])(CH3){1|H<1>,1|O<1>,2|C<3>}	104.2157	0.091	3	104.2157	0.008	3	104.2157	0.008	3	104.2157	0.008	3	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:3:3:4:	3:4:1:	3:4:1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5,6a]-3:C[3,5]-4:O-1:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|O<1>,3|H<1>,4|C<3>}	106.8640	0.000	1	106.8640	0.000	1	106.7827	1.669	3	106.7827	1.669	3	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:3:3:4:	3:4:1:	3:4:1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5,6a]-3:C[3,5]-4:O-1:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	105.4520	0.000	1	105.4520	0.000	1	106.7827	1.669	3	106.7827	1.669	3	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:3:3:4:	3:4:1:	3:4:1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5,6a]-3:C[3,5]-4:O-1:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	108.0320	0.000	1	108.0320	0.000	1	106.7827	1.669	3	106.7827	1.669	3	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O[5]-2:O-1:	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	C[5](C[3,5]C[3]2C[5])(O[5]O[5])(O)	C[5](C[3,5]C[3]2C[5])(O[5]O[5])(O)	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	C[5](C[3,5]C[3]2C[5])(O[5]O[5])(O){1|O<1>,4|H<1>}	C[5](C[3,5]C[3]2C[5])(O[5]O[5])(O){1|O<1>,4|H<1>}	107.5620	0.000	1	107.5620	0.000	1	107.5620	0.000	1	107.5620	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:4:3:3:	4:2:3:	4:3:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:N[5]-2:C-3:	C[3,5]-4:N[5]-3:O-1:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO)	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO){1|H<1>,1|O<1>,2|C<2>,2|C<3>}	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){1|H<1>,2|C<2>,4|C<3>}	103.3070	0.000	1	103.3070	0.000	1	103.3070	0.000	1	103.3070	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[5,6a]-3:O-1:	C[3,5]-4:C[5,6a]-3:O-1:	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2{1|N<3>,1|O<1>,4|C<3>}	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	104.9640	0.000	1	104.9640	0.000	1	104.9640	0.000	1	105.1897	0.227	3	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[5,6a]-3:O-1:	C[3,5]-4:C[5,6a]-3:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<1>,2|H<1>,5|C<3>}	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<1>,2|H<1>,5|C<3>}	105.3025	0.614	2	105.3025	0.378	2	105.3025	0.378	2	105.1897	0.227	3	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:4:3:3:	4:3:4:	4:3:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:N[5]-3:C-4:	C[3,5]-4:N[5]-3:O-1:	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5]H)(CH3)	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	C[5](C[3,5]C[3]2C[5])(N[5]N[5]H)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){2|C<4>,3|C<3>,3|H<1>}	103.4860	0.000	1	103.4860	0.000	1	103.4860	0.000	1	103.4860	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	818	5:SP3_SP2_SP2	C[3,5]	C[5]	C[5]	4:4:3:3:	4:4:1:	4:3:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(O)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(H)	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O){1|C<3>,2|H<1>}	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(O){1|C<3>,5|H<1>}	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(H){1|O<1>,6|H<1>}	105.7210	0.000	1	105.7210	0.000	1	105.7210	0.000	1	105.7210	0.000	1	105.3570	1.774	18	105.5253	1.769	22
486	818	852	5:SP3_SP2_SP3	C[3,5]	C[5]	P[3,5]	4:3:3:3:	4:3:3:	4:4:3:	C[3]-4:P[3,5]-3:C[5]-3:C[6a]-3:	C[3,5]-4:C[5]-3:C[6a]-3:	C[3,5]-4:C[3]-4:P[5]-3:	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]P[5])(C[6a]C[6a]2)	P[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]2)(P[5]C[5]C)	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]P[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	P[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]2)(P[5]C[5]C){8|C<3>}	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1
486	818	865	5:SP3_SP2_SP3	C[3,5,6]	C[5,6]	P[3x3,5]	4:4:3:3:	4:3:3:	4:4:4:4:	P[3x3,5]-4:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3,3,6]-4:C[3,3,6]-4:C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a])	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|H<1>,7|C<3>}	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a]){3|C<4>,8|C<3>}	107.5670	0.000	1	107.5670	0.000	1	107.5670	0.000	1	107.5670	0.000	1	106.6035	1.857	2	106.6035	1.857	2
486	818	865	5:SP3_SP2_SP3	C[3,5,6]	C[5,6]	P[3x3,5]	4:4:3:4:	4:3:3:	4:4:4:4:	P[3x3,5]-4:B[3,3,6]-4:C[5,6]-3:C[3x6]-4:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3,3,6]-4:C[3,3,6]-4:C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(B[3,3,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[3x6]C[6,6]3)	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a])	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(B[3,3,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[3x6]C[6,6]3){3|C<4>,6|H<1>,7|C<3>}	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|H<1>,4|C<4>,6|C<3>}	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a]){3|C<4>,8|C<3>}	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	106.6035	1.857	2	106.6035	1.857	2
486	818	872	6:SP3_SP2_SP3	C[3,5,6]	C[5,6]	Si[3,4,6]	4:4:3:4:	4:3:4:	4:4:4:3:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3:C-4:	C[3,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:C[3,5,6]-4:Si[4,6]-4:N-3:	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3)	Si[3,4,6](C[3,4,5]C[3,5,6]C[4,5,6]C)(C[3,5,6]C[3,4,5]C[5,6]C)(Si[4,6]C[4,5,6]ClN)(NSi2)	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3){1|Si<4>,1|N<3>,2|C<4>}	Si[3,4,6](C[3,4,5]C[3,5,6]C[4,5,6]C)(C[3,5,6]C[3,4,5]C[5,6]C)(Si[4,6]C[4,5,6]ClN)(NSi2){1|C<3>,2|C<4>}	119.7730	0.000	1	119.7730	0.000	1	119.7730	0.000	1	119.7730	0.000	1	119.7730	0.000	1	119.7730	0.000	1
486	818	880	0:SP3_SP2_SP3	C[3,5,6]	C[5,6]	Si	5:4:3:4:	4:3:3:	4:4:4:4:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[3,5,6]-4:C[5,6]-3:B-3:	C[3,5,6]-4:C-4:C-4:C-4:	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2)	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3){1|Si<4>,1|C<4>,3|C<3>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2){1|Si<4>,1|C<4>,1|H<1>,3|C<3>}	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	122.6170	0.000	1	122.6170	0.000	1	122.6170	0.000	1	120.4345	9.527	2	120.4345	9.527	2	119.2290	5.288	4
486	818	880	0:SP3_SP2_SP3	C[3,5,6]	C[5,6]	Si	5:4:3:4:	4:3:3:	4:4:4:4:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[3,5,6]-4:C-4:C-4:C-4:	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2)	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3){1|Si<4>,1|B<3>,1|H<1>,4|C<3>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2){1|Si<4>,2|C<4>,2|F<1>,3|C<3>}	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	118.2520	0.000	1	118.2520	0.000	1	118.2520	0.000	1	120.4345	9.527	2	120.4345	9.527	2	119.2290	5.288	4
486	818	880	0:SP3_SP2_SP3	C[3,5]	C[5]	Si	4:4:3:4:	4:4:1:	4:4:4:4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[3,5]-4:C[3,5]-4:O-1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3)	C[5](C[3,5]C[3,5,6]C[3,6]Si)2(O)	Si(C[3,5]C[3,5,6]C[3,6]C[5])(CH3)3	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]Si)2(O){2|C<3>,4|H<1>}	Si(C[3,5]C[3,5,6]C[3,6]C[5])(CH3)3	118.0235	0.725	2	118.0235	0.525	2	118.0235	0.525	2	118.0235	0.525	2	118.0235	0.525	2	119.2290	5.288	4
486	818	891	5:SP3_SP2_SP2	C[3,5]	C[5]	S[5]	4:4:3:2:	4:2:1:	4:3:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	C[3,5]-4:N[5]-2:O-1:	C[3,5]-4:C[5]-3:	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	C[5](C[3,5]C[3,5]C[3]S[5])(N[5]C[5])(O)	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5])	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|N<3>,1|O<1>,5|C<3>}	C[5](C[3,5]C[3,5]C[3]S[5])(N[5]C[5])(O){1|H<1>,4|C<3>}	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5]){1|H<1>,1|O<1>,5|C<3>}	107.6440	0.000	1	107.6440	0.000	1	107.6440	0.000	1	107.6440	0.000	1	107.6440	0.000	1	107.6440	0.000	1
486	818	902	0:SP3_SP2_SP2	C[3,5]	C[5]	C[3]	3:3:3:2:	4:2:4:	4:3:2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:N[5]-2:C-4:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3){1|C<3>,1|C<4>,1|O<1>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	129.3800	0.000	1	128.9205	0.422	2	128.9205	0.422	2	128.9205	0.422	2	125.8375	12.986	4	125.8375	12.986	4
486	818	902	0:SP3_SP2_SP2	C[3,5]	C[5]	C[3]	3:3:3:2:	4:2:4:	4:3:2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:N[5]-2:C-4:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3){1|O<1>,2|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	128.4610	0.000	1	128.9205	0.422	2	128.9205	0.422	2	128.9205	0.422	2	125.8375	12.986	4	125.8375	12.986	4
486	818	902	0:SP3_SP2_SP2	C[3,5]	C[5]	C[3]	3:3:3:2:	4:3:1:	4:3:2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O){1|C<4>,3|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	122.2460	0.000	1	122.2460	0.000	1	122.7545	0.517	2	122.7545	0.517	2	125.8375	12.986	4	125.8375	12.986	4
486	818	902	0:SP3_SP2_SP2	C[3,5]	C[5]	C[3]	3:3:3:2:	4:3:1:	4:3:2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O){1|C<3>,1|C<4>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	123.2630	0.000	1	123.2630	0.000	1	122.7545	0.517	2	122.7545	0.517	2	125.8375	12.986	4	125.8375	12.986	4
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:2:3:3:	4:2:1:	4:3:1:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	123.6800	0.000	1	123.6800	0.000	1	123.6800	0.000	1	123.6800	0.000	1	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:3:4:3:	4:3:2:	4:2:1:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5])	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO){1|H<1>,3|C<3>}	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]){3|C<3>,6|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	124.5510	0.000	1	124.5510	0.000	1	124.5510	0.000	1	124.5510	0.000	1	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(O[5]C[5,6])(O)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	C[5](C[3,5]C[3,5,6]C[3,6]C)(O[5]C[5,6])(O){1|C<4>,2|C<3>,2|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	119.6740	2.128	6	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){2|H<1>,3|C<4>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	117.7930	0.000	1	117.7930	0.000	1	118.5765	1.228	2	119.6740	2.128	6	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){5|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	119.3600	0.000	1	119.3600	0.000	1	118.5765	1.228	2	119.6740	2.128	6	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO)	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO){1|H<1>,3|C<3>}	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){2|C<3>,3|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	120.8667	0.642	3	120.8667	0.413	3	120.8667	0.413	3	119.6740	2.128	6	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:3:2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[6a]-3:N-2:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|C<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	117.2140	0.000	1	118.6525	4.139	2	118.6525	4.139	2	118.6525	4.139	2	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:3:2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[6a]-3:N-2:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|C<4>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	120.0910	0.000	1	118.6525	4.139	2	118.6525	4.139	2	118.6525	4.139	2	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:1:	4:4:2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C-4:N-2:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN)	C[5](C[3,5]C[3,5,5]C[3,5]C)(O[5]C[5,5])(O)	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN){1|C<3>,2|C<4>,3|H<1>}	C[5](C[3,5]C[3,5,5]C[3,5]C)(O[5]C[5,5])(O){1|C<3>,2|C<4>,2|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	118.1445	0.358	4	118.1445	0.128	4	118.1445	0.128	4	118.1445	0.128	4	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:2:2:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-2:S-2:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5])(SC)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O){2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5])(SC){5|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	124.8150	0.655	2	124.8150	0.429	2	124.8150	0.429	2	124.8150	0.429	2	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:1:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]H)(H)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]H)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	123.1470	0.000	1	123.1470	0.000	1	123.1470	0.000	1	123.1470	0.000	1	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O){1|C<4>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	118.9350	0.000	1	118.9350	0.000	1	118.9350	0.000	1	118.9350	0.000	1	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:2:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	C[5](C[3,5]C[3,5,5]C[3,5]C)(N[5]C[5,5]C)(NS)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	C[5](C[3,5]C[3,5,5]C[3,5]C)(N[5]C[5,5]C)(NS){2|C<4>,3|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	123.1820	0.000	1	123.1820	0.000	1	123.1820	0.000	1	123.0736	1.119	7	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:2:	4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]C)(NS)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]C)(NS){2|C<4>,3|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	122.1075	0.091	2	122.1075	0.008	2	122.1075	0.008	2	123.0736	1.119	7	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:2:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NP)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NP){5|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.9770	0.000	1	122.9770	0.000	1	124.0325	2.228	2	123.0736	1.119	7	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:2:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NS)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NS){5|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	125.0880	0.000	1	125.0880	0.000	1	124.0325	2.228	2	123.0736	1.119	7	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:2:	4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO)	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5])	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO){2|H<1>,4|C<3>}	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]){3|C<3>,6|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	123.0265	0.870	2	123.0265	0.758	2	123.0265	0.758	2	123.0736	1.119	7	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:3:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO){1|C<4>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3,5]	C[5]	C	4:4:3:3:	4:3:4:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(CHHO)	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(CHHO){1|C<3>,1|O<2>,3|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	119.4840	0.000	1	119.4840	0.000	1	119.4840	0.000	1	119.4840	0.000	1	120.9828	6.838	27	120.7640	7.925	28
486	818	930	0:SP3_SP2_SP2	C[3]	C[5,6]	C	3:4:4:3:	4:3:4:	4:2:1:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(C[3]C[3,5]2C)	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(C[3]C[3,5]2C){1|C<4>,1|O<2>,5|C<3>}	C(C[3]C[3,5]2C[5,6])(OC)(O)	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	120.7640	7.925	28
486	818	951	0:SP3_SP-NON_SP2	C[3,5,5]	C[5,5]	H	4:4:3:1:	4:4:3:	4:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-1:	C[3,5,5]-4:C[3,5,5]-4:C-3:	C[3,5,5]-4:	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC)	H(C[3,5,5]C[3,4,5]2C[5,5])	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC){4|C<3>}	H(C[3,5,5]C[3,4,5]2C[5,5])	120.4908	0.128	6	120.4908	0.016	6	120.4908	0.016	6	120.4908	0.016	6	120.4908	0.016	6	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5,6]	C[5,6]	H	4:4:3:1:	4:4:1:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[5,6,6]-4:O-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6,6]C[6,6]C)(O)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6,6]C[6,6]C)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.8310	0.000	1	119.8310	0.000	1	119.8310	0.000	1	119.8310	0.000	1	118.5565	20.123	4	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5,6]	C[5,6]	H	4:4:3:1:	4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[5,6,6]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H){2|C<3>,3|H<1>}	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2){3|C<3>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	121.1955	1.371	2	121.1955	1.880	2	121.1955	1.880	2	121.1955	1.880	2	118.5565	20.123	4	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5,6]	C[5,6]	H	9:4:3:1:	4:4:1:	4:	I[8x3,5]-9:C[3,3,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[5,6]-4:O-1:	C[3,5,6]-4:	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H)	C[5,6](C[3,5,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[3,5,6]HP)(O)	H(C[3,5,6]C[3,3,6]I[8x3,5]C[5,6])	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H){1|P<4>,2|H<1>,5|C<4>}	C[5,6](C[3,5,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[3,5,6]HP)(O){1|C<3>,2|H<1>,5|C<4>}	H(C[3,5,6]C[3,3,6]I[8x3,5]C[5,6])	112.0040	0.000	1	112.0040	0.000	1	112.0040	0.000	1	112.0040	0.000	1	118.5565	20.123	4	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5,6]	H	3:4:4:1:	3:4:4:	4:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[5,6,6]-3:C[3,5]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[3,5]C[3,5]C[3]H)(C[6]C[6,6]HH)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[3,5]C[3,5]C[3]H)(C[6]C[6,6]HH){5|C<4>,5|H<1>}	H(C[3,5]C[3,5]C[5,6]C[3])	120.5520	0.000	1	120.5520	0.000	1	120.5520	0.000	1	120.5520	0.000	1	120.7933	0.132	3	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5,6]	H	4:4:3:1:	4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[3,5]-4:C[5,6]-3:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C[5,6](C[3,5]C[3,5,5]C[3,5]H)(C[5,6]C[5,5]C[6])(C[6]C[6]H)	H(C[3,5]C[3,5,5]C[3,5]C[5,6])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C[5,6](C[3,5]C[3,5,5]C[3,5]H)(C[5,6]C[5,5]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5,6])	121.2110	0.000	1	121.2110	0.000	1	121.2110	0.000	1	121.2110	0.000	1	120.7933	0.132	3	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5,6]	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,5]-4:C[5,6]-4:C[5,6]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[5,6](C[3,5]C[3,5]C[3,6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6])	H(C[3,5]C[3,5]C[3,6]C[5,6])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	C[5,6](C[3,5]C[3,5]C[3,6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]){6|C<4>,7|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5,6])	120.6170	0.000	1	120.6170	0.000	1	120.6170	0.000	1	120.6170	0.000	1	120.7933	0.132	3	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:2:3:1:	4:3:3:	4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:N[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H){1|S<4>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH){1|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:2:3:1:	4:4:1:	4:	C[3,5,6]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]C[5a]H)(O)	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H){1|C<3>,1|H<1>,5|C<4>}	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]C[5a]H)(O){2|C<3>,3|C<4>}	H(C[3,5]C[3,5,6]C[5]O[3])	122.2100	0.000	1	122.2100	0.000	1	122.2100	0.000	1	122.0455	0.054	2	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:2:3:1:	4:4:1:	4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(O)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H){2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(O){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	121.8810	0.000	1	121.8810	0.000	1	121.8810	0.000	1	122.0455	0.054	2	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:3:2:1:	4:4:1:	4:	C[3,5]-4:C[5]-3:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(O)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(O){2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.7415	0.011	2	120.7415	0.000	2	120.7415	0.000	2	120.7415	0.000	2	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:3:3:1:	4:2:1:	4:	C[3,5,6]-4:N[3,6]-3:C[5]-3:H-1:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H)	C[5](C[3,5]C[3,5,6]N[3,6]H)(O[5]C[5,6])(O)	H(C[3,5]C[3,5,6]N[3,6]C[5])	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C[5](C[3,5]C[3,5,6]N[3,6]H)(O[5]C[5,6])(O){1|C<4>,1|S<4>,2|H<1>}	H(C[3,5]C[3,5,6]N[3,6]C[5])	118.4180	0.000	1	118.4180	0.000	1	118.4180	0.000	1	118.4180	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:3:3:1:	4:3:1:	4:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]N[3])	119.6000	0.328	2	119.6000	0.108	2	119.6000	0.108	2	119.6000	0.108	2	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:3:3:1:	4:3:2:	4:	C[3]-4:N[3,5]-3:C[5]-3:H-1:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H)	C[5](C[3,5]N[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5])	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H){2|C<4>,4|C<3>}	C[5](C[3,5]N[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,3|C<3>,3|H<1>}	H(C[3,5]N[3,5]C[3]C[5])	121.4945	0.767	4	121.4945	0.589	4	121.4945	0.589	4	121.4945	0.589	4	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:3:3:1:	4:4:1:	4:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]N[3]H)(C[5]C[5]HH)(O)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H){4|H<1>}	C[5](C[3,5]C[3,5]N[3]H)(C[5]C[5]HH)(O){1|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[5]N[3])	121.7720	0.000	1	121.7720	0.000	1	121.7720	0.000	1	121.7720	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	3:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-3:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H){2|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	120.4625	0.336	2	120.4625	0.113	2	120.7473	0.300	3	120.1095	1.827	4	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	3:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-3:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H){1|C<4>,3|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.3170	0.000	1	121.3170	0.000	1	120.7473	0.300	3	120.1095	1.827	4	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	3:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(O){1|Si<4>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.1960	0.000	1	118.1960	0.000	1	118.1960	0.000	1	120.1095	1.827	4	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:2:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	C[5](C[3,5]C[3,5,6]C[3,6]H)(O[5]C[5,6])(O)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	C[5](C[3,5]C[3,5,6]C[3,6]H)(O[5]C[5,6])(O){1|C<4>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.1680	0.000	1	119.1680	0.000	1	119.1680	0.000	1	120.5674	0.644	5	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(O[5]C[5])(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(O[5]C[5])(O){1|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.9172	0.208	4	120.9172	0.043	4	120.9172	0.043	4	120.5674	0.644	5	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5,5,6]C[3,5,5]H)(C[5]C[5,5]H)(H)	H(C[3,5]C[3,5,5,6]C[3,5,5]C[5])	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H){4|C<4>,4|H<1>}	C[5](C[3,5]C[3,5,5,6]C[3,5,5]H)(C[5]C[5,5]H)(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5,5,6]C[3,5,5]C[5])	120.3225	0.066	2	120.3225	0.004	2	120.3225	0.004	2	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O)	H(C[3,5]C[3,5,5,6]C[3,5,6]C[5])	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[3,5]C[3,5,5,6]C[3,5,6]C[5])	119.3400	0.000	1	119.3400	0.000	1	119.3400	0.000	1	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	120.8220	0.000	2	120.8803	0.010	3	120.8803	0.010	3	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	120.9970	0.000	1	120.8803	0.010	3	120.8803	0.010	3	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5,5,6]O)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5,5,6]O)(H){2|H<1>,3|C<4>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.5350	0.379	2	119.5350	0.144	2	119.5350	0.144	2	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,2|O<2>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	117.7320	0.000	1	117.7320	0.000	1	117.7320	0.000	1	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5,6]C[3]H)(C[5]C[5,6]H)(O)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	C[5](C[3,5]C[3,5,6]C[3]H)(C[5]C[5,6]H)(O){1|C<3>,3|C<4>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.8500	0.000	1	118.8500	0.000	1	118.8500	0.000	1	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]C)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]C)(H){2|H<1>,3|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.6840	0.000	1	118.6840	0.000	1	119.9857	20.250	3	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]P[5,5]C[6a])(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]P[5,5]C[6a])(H){1|Se<1>,6|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	116.2800	0.000	1	116.2800	0.000	1	119.9857	20.250	3	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]H)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H){1|H<1>,3|C<3>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]H)(H){1|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	124.9930	0.000	1	124.9930	0.000	1	119.9857	20.250	3	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]2H)(C[5]C[5]C)(O)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]2H)(C[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]2C[5])	119.3580	0.219	2	119.3580	0.048	2	119.3580	0.048	2	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(O){1|C<3>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.9540	0.000	1	119.9540	0.000	1	119.9540	0.000	1	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.3850	0.000	1	120.3850	0.000	1	122.1595	6.298	2	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H){1|C<3>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]H)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	123.9340	0.000	1	123.9340	0.000	1	122.1595	6.298	2	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[6a]C[5])(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[6a]C[5])(O){1|C<4>,2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.8940	0.000	1	119.8940	0.000	1	119.8940	0.000	1	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4790	0.000	1	120.4790	0.000	1	120.1788	0.345	4	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4315	0.411	2	120.4315	0.169	2	120.1788	0.345	4	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3730	0.000	1	119.3730	0.000	1	120.1788	0.345	4	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]H)(H){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	120.7670	0.000	1	120.7670	0.000	1	120.7670	0.000	1	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5325	0.381	4	119.5325	0.145	4	119.7778	0.275	6	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9390	0.000	1	119.9390	0.000	1	119.7778	0.275	6	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O){1|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.5980	0.000	1	120.5980	0.000	1	119.7778	0.275	6	120.0422	2.428	30	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9290	0.000	1	119.9290	0.000	1	119.9290	0.000	1	119.9290	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5,5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]O[5]H)(O)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]O[5]H)(O){1|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.3620	0.488	2	118.3620	0.238	2	118.3620	0.238	2	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]CH)(O)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]CH)(O){1|H<1>,4|C<4>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.2805	0.134	2	118.2805	0.018	2	117.9368	0.419	4	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]HH)(O)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,4|H<1>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]HH)(O){2|H<1>,3|C<4>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.5930	0.875	2	117.5930	0.766	2	117.9368	0.419	4	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	C[5](C[5,6]C[5,5,6]C[6,6a]H)(C[3,5]C[3,5,5]C[3]H)(O)	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5,6]C[5,5,6]C[6,6a]H)(C[3,5]C[3,5,5]C[3]H)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5,5]C[3]C[5])	118.9210	0.000	1	118.9210	0.000	1	118.9210	0.000	1	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]2H)(C[5]C[5]HH)(O)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5](C[3,5]C[3,5]2H)(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]2C[5])	119.2040	0.000	1	119.2040	0.000	1	119.2040	0.000	1	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3,6]H)(C[5]C[5]CC)(O)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[5](C[3,5]C[3,5]C[3,6]H)(C[5]C[5]CC)(O){1|C<3>,1|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5])	116.8660	0.000	1	116.8660	0.000	1	116.8660	0.000	1	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,5]N[5,5]C[5]H)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,5]N[5,5]C[5]H)(O){1|O<2>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.9770	0.000	1	120.9770	0.000	1	120.9770	0.000	1	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(C)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(C){1|C<3>,2|C<4>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.6510	0.000	1	118.6510	0.000	1	118.6510	0.000	1	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O){3|H<1>,5|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.0540	0.000	1	119.0540	0.000	1	119.3118	0.659	5	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O){2|C<4>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9197	0.159	3	118.9197	0.025	3	119.3118	0.659	5	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O){3|C<4>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.7460	0.000	1	120.7460	0.000	1	119.3118	0.659	5	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(O){1|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9220	0.000	1	119.9220	0.000	1	121.1890	5.347	4	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(O){1|O<2>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.2360	0.000	1	120.2360	0.000	1	121.1890	5.347	4	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]CH)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]CH)(O){1|C<3>,1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9470	0.000	1	119.9470	0.000	1	121.1890	5.347	4	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]CH)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]CH)(O){1|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	124.6510	0.000	1	124.6510	0.000	1	121.1890	5.347	4	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]CH)(O)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.1060	0.000	1	119.1060	0.000	1	119.1060	0.000	1	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.8075	0.431	2	119.8075	0.185	2	119.8075	0.185	2	119.2663	2.439	23	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]2H)(CHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]2H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9760	0.000	1	118.9760	0.000	1	118.9023	0.047	9	118.9515	0.066	10	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9935	0.132	2	118.8931	0.053	8	118.9023	0.047	9	118.9515	0.066	10	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,2|C<4>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8716	0.285	5	118.8931	0.053	8	118.9023	0.047	9	118.9515	0.066	10	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|O<2>,3|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8000	0.000	1	118.8931	0.053	8	118.9023	0.047	9	118.9515	0.066	10	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(CHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(CHH){2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3940	0.000	1	119.3940	0.000	1	119.3940	0.000	1	118.9515	0.066	10	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	4:5:3:1:	4:4:3:	4:	B[3,5]-4:B[3]-5:C[5]-3:H-1:	C[3,5]-4:C[5]-4:N[6]-3:	C[3,5]-4:	C[3,5](B[3,5]C[6a]B[3]C[5])(B[3]B[3,5]C[6a]2H)(C[5]C[5]N[6])(H)	C[5](C[3,5]B[3,5]B[3]H)(C[5]C[5]HH)(N[6]C[6]2)	H(C[3,5]B[3,5]B[3]C[5])	C[3,5](B[3,5]C[6a]B[3]C[5])(B[3]B[3,5]C[6a]2H)(C[5]C[5]N[6])(H){3|C<4>,3|H<1>,6|C<3>}	C[5](C[3,5]B[3,5]B[3]H)(C[5]C[5]HH)(N[6]C[6]2){2|H<1>,3|C<3>,7|C<4>}	H(C[3,5]B[3,5]B[3]C[5])	117.8560	0.000	1	117.8560	0.000	1	117.8560	0.000	1	117.8560	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	5:2:3:1:	4:3:1:	4:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[3,5]-4:N[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H)	H(C[3,5]C[3,5]C[5]H[3])	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H){3|H<1>}	H(C[3,5]C[3,5]C[5]H[3])	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H	5:5:3:1:	4:3:4:	4:	C[3,5]-5:C[3]-5:C[5]-3:H-1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]HfN)(C[3]C[3,5]HfHN)(C[5]C[5]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]C)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]HfN)(C[3]C[3,5]HfHN)(C[5]C[5]C)(H){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]C)(CH3){1|Hf<11>,2|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9880	0.000	1	119.9880	0.000	1	119.9880	0.000	1	119.9880	0.000	1	119.7947	2.385	89	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,6]	C[5,6]	H	3:4:2:1:	4:4:3:	4:	C[5,6]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H){1|C<4>,1|S<4>,5|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	117.3330	0.120	2	117.3330	0.014	2	117.3330	0.014	2	117.3330	0.014	2	117.5162	0.349	4	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,6]	C[5,6]	H	4:3:2:1:	4:4:3:	4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H)	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	117.0290	0.000	1	117.0290	0.000	1	117.0290	0.000	1	117.6995	0.899	2	117.5162	0.349	4	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3,6]	C[5,6]	H	4:3:2:1:	4:4:3:	4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H)	C[5,6](C[3,6]C[3,6,6]O[3]H)(C[5,6]C[6]O[5]O)(C[5]C[5]C)	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5,6](C[3,6]C[3,6,6]O[3]H)(C[5,6]C[6]O[5]O)(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	118.3700	0.000	1	118.3700	0.000	1	118.3700	0.000	1	117.6995	0.899	2	117.5162	0.349	4	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	3:4:4:1:	3:3:4:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5]-3:S[5]-3:C[3]-4:	C[3]-4:	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H)	C[5](C[5]C[5,6a]B)(S[5]C[5,6a]C)(C[3]C[3]2H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H){1|B<4>,1|C<4>,2|C<3>}	C[5](C[5]C[5,6a]B)(S[5]C[5,6a]C)(C[3]C[3]2H){2|C<3>,4|H<1>}	H(C[3]C[3]2C[5])	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	3:4:4:1:	3:4:4:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5]-3:C[5,5]-4:C[3]-4:	C[3]-4:	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(C[3]C[3]2H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){2|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(C[3]C[3]2H){1|N<2>,1|O<1>,2|C<3>,2|C<4>,8|H<1>}	H(C[3]C[3]2C[5])	114.1570	0.000	1	114.1570	0.000	1	114.1570	0.000	1	114.1570	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	3:4:4:1:	4:3:2:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[5]-3:N[5]-2:	C[3]-4:	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[5](C[3]C[3]2H)(C[5]Se[5]C)(N[5]N[5])	H(C[3]C[3]2C[5])	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[5](C[3]C[3]2H)(C[5]Se[5]C)(N[5]N[5]){1|C<4>,3|H<1>}	H(C[3]C[3]2C[5])	114.3850	0.000	1	114.3850	0.000	1	114.3850	0.000	1	114.3850	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	3:4:4:1:	4:4:3:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5,5]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[3]C[3]2H)(C[5]C[5]H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[3]C[3]2H)(C[5]C[5]H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	H(C[3]C[3]2C[5])	113.9485	0.385	2	113.9485	0.149	2	113.9485	0.149	2	113.9485	0.149	2	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	3:4:4:1:	5:3:4:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	P[5]-5:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H)	C[5](P[5]C[6a]3O[5])(C[5]C[6a]C[5])(C[3]C[3]2H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H){1|O<2>,5|C<3>}	C[5](P[5]C[6a]3O[5])(C[5]C[6a]C[5])(C[3]C[3]2H){4|H<1>,9|C<3>}	H(C[3]C[3]2C[5])	113.6590	0.000	1	113.6590	0.000	1	113.6590	0.000	1	113.6590	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	4:3:2:1:	4:3:3:	4:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O)	H(C[3]C[3]C[5]O[3])	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O){2|C<4>,2|H<1>}	H(C[3]C[3]C[5]O[3])	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	4:3:4:1:	4:4:3:	4:	P[3]-4:C[5]-3:C[3]-4:H-1:	P[5]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H)	C[5](P[5]C[6a]C[5]W)(C[3]C[3]P[3]H)(C[5]C[5]C)	H(C[3]C[3]C[5]P[3])	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H){1|C<4>,1|W<6>,5|C<3>}	C[5](P[5]C[6a]C[5]W)(C[3]C[3]P[3]H)(C[5]C[5]C){1|C<4>,1|W<6>,3|C<3>,3|H<1>}	H(C[3]C[3]C[5]P[3])	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	4:4:3:1:	3:4:4:	4:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[5](C[5]C[6a]B[5])(C[3]C[3]2H)(C[5]C[5]CH)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|B<4>,1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[6a]B[5])(C[3]C[3]2H)(C[5]C[5]CH){1|C<2>,4|C<3>,5|H<1>}	H(C[3]C[3]2C[5])	115.0320	0.000	1	115.0320	0.000	1	115.0320	0.000	1	115.0320	0.000	1	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	4:4:3:1:	4:3:3:	4:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[3]-4:N[5]-3:N[5]-3:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(C[5]N[5]2)(H)	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2	H(C[3]C[3,5]N[3,5]C[5])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(C[5]N[5]2)(H){2|C<3>,7|C<4>}	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2{1|H<1>,5|C<4>}	H(C[3]C[3,5]N[3,5]C[5])	113.2490	0.000	1	113.2490	0.000	1	114.6933	1.825	3	115.0510	1.728	4	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	4:4:3:1:	4:3:3:	4:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[3]-4:N[5]-3:N[5]-3:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]H)(C[5]N[5]2)(H)	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2	H(C[3]C[3,5]N[3,5]C[5])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]H)(C[5]N[5]2)(H){2|C<3>,7|C<4>}	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2{2|H<1>,4|C<4>}	H(C[3]C[3,5]N[3,5]C[5])	115.4155	0.722	2	115.4155	0.521	2	114.6933	1.825	3	115.0510	1.728	4	114.5858	1.492	13	119.1677	5.324	119
486	818	951	0:SP3_SP-NON_SP2	C[3]	C[5]	H	4:4:3:1:	4:3:3:	4:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[5](C[3]C[3]2H)(C[5]C[5]H)(C[5]N[5]N)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5](C[3]C[3]2H)(C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|O<1>,4|H<1>}	H(C[3]C[3]2C[5])	116.1240	0.000	1	116.1240	0.000	1	116.1240	0.000	1	115.0510	1.728	4	114.5858	1.492	13	119.1677	5.324	119
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:3:1:	4:3:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5,5]C)(H)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5,5]C)(H){1|C<4>,2|C<3>,2|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	117.5130	0.000	1	117.5130	0.000	1	117.5130	0.000	1	117.5130	0.000	1	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5,6]HH)(O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5,6]HH)(O){1|C<3>,2|C<4>,2|H<1>}	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	118.5035	0.698	2	118.5035	0.487	2	117.5722	1.551	4	118.3870	2.984	10	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5]HH)(O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5]HH)(O){2|C<4>,3|H<1>}	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	116.6410	0.834	2	116.6410	0.696	2	117.5722	1.551	4	118.3870	2.984	10	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){1|Br<1>,4|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	119.3915	1.150	2	119.3915	1.324	2	118.9302	3.556	6	118.3870	2.984	10	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){1|C<4>,4|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	118.2970	0.000	1	118.2970	0.000	1	118.9302	3.556	6	118.3870	2.984	10	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){2|C<4>,3|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	115.7910	0.000	1	115.7910	0.000	1	118.9302	3.556	6	118.3870	2.984	10	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:1:	4:3:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){5|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	120.3550	1.310	2	120.3550	1.715	2	118.9302	3.556	6	118.3870	2.984	10	118.5053	2.974	12	118.5053	2.974	12
486	818	952	0:SP3_SP2_SP3	C[3,5]	C[5]	S	4:4:3:4:	4:4:2:	4:3:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[5]-4:N-2:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(NO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO){4|H<1>}	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(NO){1|C<4>,4|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	120.6810	0.000	1	120.6810	0.000	1	120.6810	0.000	1	120.6810	0.000	1	118.5053	2.974	12	118.5053	2.974	12
486	818	956	0:SP3_SP2_SP2	C[3,5]	C[5]	N	4:4:3:3:	4:2:1:	4:1:1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O-1:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO)	C[5](C[3,5]C[3,5]C[3]N)(O[5]C[5])(O)	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO){2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]N)(O[5]C[5])(O){1|C<3>,4|H<1>}	N(C[3,5]C[3,5]C[3]C[5])(O)2	118.0900	0.372	2	118.0900	0.138	2	118.0900	0.138	2	118.0900	0.138	2	118.0900	0.138	2	118.0900	0.138	2
486	818	960	5:SP3_SP2_SP2	C[3,5]	C[5]	N[5]	4:4:3:2:	4:3:1:	4:3:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[5]-3:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O)	N[5](C[3,5]C[3]2C[5])(C[5]C[6a]N[5])	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[3,5]C[3]2C[5])(C[5]C[6a]N[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1
486	818	962	0:SP3_SP2_SP3	C[3,5,5]	C[5]	O[3]	4:4:2:3:	4:2:1:	4:4:	C[5,5,6]-4:C[3,5]-4:O[3]-2:C[5]-3:	C[3,5,5]-4:O[5]-2:O-1:	C[3,5,5]-4:C[3,5]-4:	C[3,5,5](C[5,5,6]C[5,6]2C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)	C[5](C[3,5,5]C[5,5,6]C[3,5]O[3])(O[5]C[5,6])(O)	O[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)	C[3,5,5](C[5,5,6]C[5,6]2C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O){1|O<2>,2|C<4>,3|H<1>}	C[5](C[3,5,5]C[5,5,6]C[3,5]O[3])(O[5]C[5,6])(O){2|H<1>,4|C<4>}	O[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	119.1590	0.355	2	119.1590	0.126	2	119.1590	0.126	2	119.1590	0.126	2	119.1590	0.126	2	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6,6]	C[5,6,6]	O[3]	4:3:3:2:	4:4:3:	4:4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:O[3]-2:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[3,5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6])	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2C[6a])(C[5,6,6]C[5,6,6]2)	O[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6]){1|N<3>,2|C<4>,7|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2C[6a])(C[5,6,6]C[5,6,6]2){1|N<3>,2|C<4>,8|C<3>}	O[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2){2|C<4>,6|C<3>}	122.7020	0.000	1	122.7020	0.000	1	123.1455	0.393	2	123.1455	0.393	2	121.7740	5.840	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6,6]	C[5,6,6]	O[3]	4:3:3:2:	4:4:3:	4:4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:O[3]-2:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[3,5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6])	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2)	O[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6]){1|N<3>,2|C<4>,7|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2){1|N<3>,4|C<4>,6|C<3>}	O[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2){2|C<4>,6|C<3>}	123.5890	0.000	1	123.5890	0.000	1	123.1455	0.393	2	123.1455	0.393	2	121.7740	5.840	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6,6]	C[5,6,6]	O[3]	4:4:3:2:	4:4:3:	4:4:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:O[3]-2:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[3,5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,6,6]2O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2)(O[3]C[3,5,6,6])	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2)	O[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)2	C[3,5,6,6](C[3,5,6,6]C[5,6,6]2O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2)(O[3]C[3,5,6,6]){2|C<4>,3|O<2>,6|C<3>}	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2){2|C<4>,3|O<2>,6|C<3>}	O[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)2{2|C<4>,3|O<2>,5|C<3>}	119.0310	0.000	1	119.0310	0.000	1	119.0310	0.000	1	119.0310	0.000	1	121.7740	5.840	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6]	C[5,6]	O[3]	4:3:2:2:	4:4:3:	4:4:	C[3,6]-4:C[5,6]-3:O[3]-2:O[5]-2:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,5,6]-4:C[3,6]-4:	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5])	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	O[3](C[3,5,6]C[3,6]C[5,6]O[5])(C[3,6]C[3,5,6]C[6,6]H)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	O[3](C[3,5,6]C[3,6]C[5,6]O[5])(C[3,6]C[3,5,6]C[6,6]H){1|H<1>,2|C<3>,3|C<4>}	120.8460	0.000	1	120.8460	0.000	1	120.8460	0.000	1	120.8460	0.000	1	113.7260	38.735	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6]	C[5,6]	O[3]	4:3:2:3:	4:4:3:	4:4:	C[3,5]-4:C[5,6]-3:O[3]-2:C[6]-3:	C[3,5,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O)	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HH)(C[6]C[6]H)	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O){1|C<3>,6|H<1>}	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	111.0110	0.000	1	111.0110	0.000	1	111.0110	0.000	1	111.0110	0.000	1	113.7260	38.735	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6]	C[5,6]	O[3]	4:3:3:2:	4:4:3:	4:4:	C[3,5,6]-4:C[6,6a]-3:C[5,6]-3:O[3]-2:	C[3,5,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(O[3]C[3,5,6])	C[5,6](C[3,5,6]C[3,5,6]C[6,6a]O[3])(C[5]C[5,6]HH)(C[6]C[6]Br)	O[3](C[3,5,6]C[3,5,6]C[6,6a]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6])	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(O[3]C[3,5,6]){1|Br<1>,1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5,6](C[3,5,6]C[3,5,6]C[6,6a]O[3])(C[5]C[5,6]HH)(C[6]C[6]Br){1|C<4>,1|O<1>,4|C<3>}	O[3](C[3,5,6]C[3,5,6]C[6,6a]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6]){1|O<1>,2|C<4>,5|C<3>}	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	113.7260	38.735	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6]	C[5]	O[3]	4:3:3:2:	4:4:1:	4:4:	C[3,5,6]-4:C[5]-3:C[6]-3:O[3]-2:	C[3,5,6]-4:C[5,5,6]-4:O-1:	C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6])	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]2C)(O)	O[3](C[3,5,6]C[3,5,6]C[5,5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]2C)(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[3](C[3,5,6]C[3,5,6]C[5,5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6]){1|H<1>,2|C<3>,2|C<4>,3|O<1>}	108.2520	0.000	1	108.2520	0.000	1	108.2520	0.000	1	108.2520	0.000	1	115.1020	35.894	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6]	C[5]	O[3]	4:4:2:3:	4:4:3:	4:4:	C[3,6]-4:C[5,6]-4:O[3]-2:C[5]-3:	C[3,5,6]-4:C[5]-4:C-3:	C[3,5,6]-4:C[3,6]-4:	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[6]O[5]O)(O[3]C[3,6])(C[5]C[5]C)	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]O[5]HH)(CHH)	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6,6]H)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[6]O[5]O)(O[3]C[3,6])(C[5]C[5]C){1|O<2>,3|C<4>,3|H<1>}	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]O[5]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6,6]H){1|C<3>,2|O<2>,5|C<4>}	119.3650	0.000	1	119.3650	0.000	1	119.3650	0.000	1	119.3650	0.000	1	115.1020	35.894	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5,6]	C[5]	O[3]	4:4:3:2:	4:4:1:	4:4:	C[5,6]-4:C[3,6]-4:C[5]-3:O[3]-2:	C[3,5,6]-4:C[5,5,6]-4:O-1:	C[3,5,6]-4:C[3,6]-4:	C[3,5,6](C[5,6]C[5,5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,6])	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5,5,6]C[5,5,6]2H)(O)	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,5,6](C[5,6]C[5,5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,6]){1|N<3>,4|C<4>,4|H<1>}	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5,5,6]C[5,5,6]2H)(O){1|C<3>,4|C<4>,4|H<1>}	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|O<1>,2|H<1>,5|C<4>}	117.6890	0.000	1	117.6890	0.000	1	117.6890	0.000	1	117.6890	0.000	1	115.1020	35.894	3	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	3:4:3:2:	4:3:1:	4:4:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H){1|N<3>,1|O<1>,4|C<3>}	117.6020	0.000	1	117.6020	0.000	1	116.8167	2.305	10	116.8167	2.305	10	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	3:4:3:2:	4:3:1:	4:4:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	116.1451	1.126	7	116.1451	1.267	7	116.8167	2.305	10	116.8167	2.305	10	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	3:4:3:2:	4:3:1:	4:4:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>}	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	119.6970	0.000	1	119.6970	0.000	1	116.8167	2.305	10	116.8167	2.305	10	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	3:4:3:2:	4:3:1:	4:4:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]HH)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]HH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>}	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH){1|N<3>,1|O<1>,2|C<3>}	117.8520	0.000	1	117.8520	0.000	1	116.8167	2.305	10	116.8167	2.305	10	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:1:	4:3:3:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:N[5]-3:C-3:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH)	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H){1|S<4>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH){1|C<3>,2|H<1>}	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H){1|N<3>,2|H<1>,3|C<3>}	111.4320	0.000	1	111.4320	0.000	1	111.4320	0.000	1	111.4320	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5,6]-4:C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]C[5a]H)(O)	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H)	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H){1|C<3>,1|H<1>,5|C<4>}	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]C[5a]H)(O){2|C<3>,3|C<4>}	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H){1|O<1>,6|C<4>}	107.2770	0.000	1	107.2770	0.000	1	107.2770	0.000	1	108.2855	2.034	2	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(O)	O[3](C[3,5]C[3,5]C[5]H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H){2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(O){1|H<1>,2|C<3>}	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|O<1>,2|C<3>}	109.2940	0.000	1	109.2940	0.000	1	109.2940	0.000	1	108.2855	2.034	2	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:3:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	106.7370	0.000	1	106.7370	0.000	1	106.7370	0.000	1	106.7370	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:4:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	107.3328	0.404	4	107.0702	0.337	6	107.0984	0.825	9	107.0984	0.825	9	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:4:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	106.5450	0.605	2	107.0702	0.337	6	107.0984	0.825	9	107.0984	0.825	9	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:4:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO){1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	105.3510	0.000	1	105.3510	0.000	1	107.0984	0.825	9	107.0984	0.825	9	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:4:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3){1|C<3>,1|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	108.0570	0.127	2	108.0570	0.016	2	107.0984	0.825	9	107.0984	0.825	9	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3)	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O){1|C<4>,2|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:2:1:	4:4:1:	4:4:	C[3,5]-4:C[5]-3:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(O)	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(O){2|C<4>,4|H<1>}	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<1>,2|C<4>}	113.1655	0.210	2	113.1655	0.044	2	113.1655	0.044	2	113.1655	0.044	2	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:2:2:	4:3:1:	4:4:	C[3]-4:C[5]-3:O[3]-2:O[5]-2:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5])	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H)	O[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CH)	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5]){1|H<1>,1|O<1>}	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>}	O[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CH){1|H<1>,2|C<3>}	119.4070	0.000	1	119.4070	0.000	1	119.4070	0.000	1	119.4070	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:2:3:	4:3:1:	4:4:	C[3,5]-4:C[6a]-3:O[3]-2:C[5]-3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O)	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O)	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5,6]H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>}	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O){1|H<1>,2|C<3>,2|C<4>}	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5,6]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:2:4:	4:4:1:	4:4:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[3,5]-4:C[5,5]-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO)	C[5](C[3,5]C[3,5]O[3]C)(C[5,5]C[5]2N[5])(O)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO){1|C<4>,1|H<1>,2|N<2>}	C[5](C[3,5]C[3,5]O[3]C)(C[5,5]C[5]2N[5])(O){1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|N<2>,1|O<1>}	108.3255	0.050	2	108.3255	0.003	2	108.3255	0.003	2	108.2063	0.044	3	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:2:4:	4:4:1:	4:4:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[5,5,6]-4:C[3,5]-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO)	C[5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3,5]O[3]C)(O)	O[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]C)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3,5]O[3]C)(O){1|C<3>,2|C<4>,3|H<1>}	O[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	107.9680	0.000	1	107.9680	0.000	1	107.9680	0.000	1	108.2063	0.044	3	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:3:2:	4:2:4:	4:4:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-2:C-4:	C[3]-4:C[3,5]-4:	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[3]C[5]O[3])(N[5]N[5])(CH3)	O[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3]){3|C<3>}	C[5](C[3,5]C[3]C[5]O[3])(N[5]N[5])(CH3){1|H<1>,1|O<1>,2|C<3>}	O[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	121.3333	1.843	3	121.3333	3.395	3	121.3333	3.395	3	121.3333	3.395	3	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:3:3:2:	4:3:1:	4:4:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O)	O[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3]){3|C<3>}	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,3|C<3>}	O[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	120.0530	2.674	3	120.0530	7.153	3	120.0530	7.153	3	120.0530	7.153	3	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:4:2:3:	4:4:1:	4:4:	C[3,5]-4:C[6]-4:O[3]-2:C[5]-3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[6]C[6]2O)(O[3]C[3,5])(C[5]C[5]O)	C[5](C[3,5]C[3,5]C[6]O[3])(C[5]C[5]HH)(O)	O[3](C[3,5]C[3,5]C[5]C[6])(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(C[6]C[6]2O)(O[3]C[3,5])(C[5]C[5]O){4|C<4>,6|H<1>}	C[5](C[3,5]C[3,5]C[6]O[3])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,3|C<4>}	O[3](C[3,5]C[3,5]C[5]C[6])(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	106.1020	0.000	1	106.1020	0.000	1	106.1020	0.000	1	106.1020	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:4:2:3:	4:4:3:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:C[5]-3:	C[3,5]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])(C[5]C[5]2)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]O[5]HH)(C[5]C[5]C)	O[3](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])(C[5]C[5]2){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]O[5]HH)(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	O[3](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H){1|C<3>,1|O<2>,5|C<4>}	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,5]	C[5]	O[3]	4:4:3:2:	4:4:3:	4:4:	C[3]-4:C[5]-4:C[5]-3:O[3]-2:	C[3,5]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3]-4:	C[3,5](C[3]O[3]CC)(C[5]C[5]HH)(C[5]C[5]2)(O[3]C[3])	C[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O[5]H)(C[5]C[5]C)	O[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)	C[3,5](C[3]O[3]CC)(C[5]C[5]HH)(C[5]C[5]2)(O[3]C[3]){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O[5]H)(C[5]C[5]C){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	O[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC){1|C<4>,2|C<3>,2|H<1>}	117.4682	0.302	5	117.4682	0.091	5	117.4682	0.091	5	117.4682	0.091	5	113.3593	28.945	44	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,6]	C[5,6]	O[3]	3:4:2:1:	4:4:3:	4:4:	C[5,6]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[3,6]-4:C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H)	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H){1|C<4>,1|S<4>,5|H<1>}	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	115.1875	0.439	2	115.1875	0.193	2	115.1875	0.193	2	115.1875	0.193	2	114.5358	1.689	4	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,6]	C[5,6]	O[3]	4:3:2:1:	4:4:3:	4:4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H)	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,3|H<1>,4|C<4>}	115.1440	0.000	1	115.1440	0.000	1	115.1440	0.000	1	113.8840	3.175	2	114.5358	1.689	4	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3,6]	C[5,6]	O[3]	4:3:2:1:	4:4:3:	4:4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H)	C[5,6](C[3,6]C[3,6,6]O[3]H)(C[5,6]C[6]O[5]O)(C[5]C[5]C)	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5,6](C[3,6]C[3,6,6]O[3]H)(C[5,6]C[6]O[5]O)(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,3|H<1>,4|C<4>}	112.6240	0.000	1	112.6240	0.000	1	112.6240	0.000	1	113.8840	3.175	2	114.5358	1.689	4	114.2041	28.315	60
486	818	962	0:SP3_SP2_SP3	C[3]	C[5]	O[3]	4:3:2:1:	4:3:3:	4:4:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:C[3]-4:	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O)	O[3](C[3]C[3]C[5]H)(C[3]C[3]2H)	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O){2|C<4>,2|H<1>}	O[3](C[3]C[3]C[5]H)(C[3]C[3]2H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	116.1700	0.000	1	116.1700	0.000	1	116.1700	0.000	1	116.1700	0.000	1	116.1700	0.000	1	114.2041	28.315	60
486	818	968	0:SP3_SP-NON_SP2	C[3,5]	C[5]	H[3]	5:2:3:1:	4:3:1:	5:4:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[3,5]-4:N[5]-3:H-1:	C[3,5]-5:C[3,5]-4:	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H)	H[3](C[3,5]C[3,5]C[5]HH)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H){3|H<1>}	H[3](C[3,5]C[3,5]C[5]HH)(C[3,5]C[3,5]C[5]H)	90.7794	0.000	1	90.7794	0.000	1	90.7794	0.000	1	90.7794	0.000	1	90.7794	0.000	1	90.7794	0.000	1
486	818	976	5:SP3_SP2_SP2	C[3,5,6]	C[5,6]	O[5]	4:3:2:2:	4:4:3:	4:3:	C[3,6]-4:C[5,6]-3:O[3]-2:O[5]-2:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,5,6]-4:C[5]-3:	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5])	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	O[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]O)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	O[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]O){1|H<1>,3|C<4>}	107.3790	0.000	1	107.3790	0.000	1	107.3790	0.000	1	107.3790	0.000	1	107.3790	0.000	1	107.1845	0.076	2
486	818	976	5:SP3_SP2_SP2	C[3,5]	C[5]	O[5]	4:3:2:2:	4:3:1:	4:3:	C[3]-4:C[5]-3:O[3]-2:O[5]-2:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5])	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H)	O[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O)	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5]){1|H<1>,1|O<1>}	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>}	O[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O){1|C<4>,3|H<1>}	106.9900	0.000	1	106.9900	0.000	1	106.9900	0.000	1	106.9900	0.000	1	106.9900	0.000	1	107.1845	0.076	2
486	818	983	0:SP3_SP1_SP2	C[3,5]	C[5]	C	4:3:3:2:	4:3:3:	4:1:	C[3]-4:N[3,5]-3:C[5]-3:C-2:	C[3,5]-4:C[5]-3:N-3:	C[3,5]-4:N-1:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN)	C[5](C[3,5]N[3,5]C[3]C)(C[5]C[5]C)(NHH)	C(C[3,5]N[3,5]C[3]C[5])(N)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN){1|C<2>,1|H<1>,3|C<3>}	C[5](C[3,5]N[3,5]C[3]C)(C[5]C[5]C)(NHH){2|C<3>,2|H<1>}	C(C[3,5]N[3,5]C[3]C[5])(N)	118.8600	0.000	1	118.8600	0.000	1	118.8600	0.000	1	118.8600	0.000	1	119.4465	0.688	2	119.4465	0.688	2
486	818	983	0:SP3_SP1_SP2	C[3,5]	C[5]	C	4:4:3:2:	4:2:1:	4:1:	C[3,5]-4:C[3]-4:C[5]-3:C-2:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:N-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C(C[3,5]C[3,5]C[3]C[5])(N)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN){2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|C<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(N)	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1	119.4465	0.688	2	119.4465	0.688	2
486	818	992	0:SP3_SP2_SP3	C[3,5]	C[5]	P	4:4:3:4:	4:4:1:	4:3:3:1:	C[3,5]-4:C[3]-4:C[5]-3:P-4:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6a]-3:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O)	C[5](C[3,5]C[3,5]C[3]P)(C[5]C[5]HH)(O)	P(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)2(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O){4|H<1>}	C[5](C[3,5]C[3,5]C[3]P)(C[5]C[5]HH)(O){2|C<4>,3|H<1>}	P(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)2(O)	119.8540	0.000	1	119.8540	0.000	1	119.8540	0.000	1	119.8540	0.000	1	119.8540	0.000	1	119.8540	0.000	1
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	3:3:1:1:	4:	4:	C[3]-3:C[3]-3:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]F)2(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]F)2(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	104.1160	0.000	1	104.1160	0.000	1	104.1160	0.000	1	104.1160	0.000	1	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2	F(C[3]C[3,4]C[3]F)	F(C[3]C[3,4]C[3]F)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2{1|C<3>,1|N<3>,2|H<1>}	F(C[3]C[3,4]C[3]F)	F(C[3]C[3,4]C[3]F)	108.7270	0.000	1	108.7270	0.000	1	108.7270	0.000	1	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	F(C[3]C[3,5]2F)	F(C[3]C[3,5]2F)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,1|H<1>,1|O<2>}	F(C[3]C[3,5]2F)	F(C[3]C[3,5]2F)	107.8780	0.000	1	108.3530	0.279	3	108.3530	0.279	3	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	F(C[3]C[3,5]2F)	F(C[3]C[3,5]2F)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,2|H<1>}	F(C[3]C[3,5]2F)	F(C[3]C[3,5]2F)	108.5905	0.469	2	108.3530	0.279	3	108.3530	0.279	3	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2	F(C[3]C[3,5]C[3]F)	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	F(C[3]C[3,5]C[3]F)	F(C[3]C[3,5]C[3]F)	107.9177	1.502	3	107.9177	2.257	3	107.9170	1.429	5	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2	F(C[3]C[3,5]C[3]F)	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2{1|N<3>,2|H<1>,3|C<4>}	F(C[3]C[3,5]C[3]F)	F(C[3]C[3,5]C[3]F)	107.1410	0.000	1	107.1410	0.000	1	107.9170	1.429	5	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2	F(C[3]C[3,5]C[3]F)	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	F(C[3]C[3,5]C[3]F)	F(C[3]C[3,5]C[3]F)	108.6910	0.000	1	108.6910	0.000	1	107.9170	1.429	5	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	F(C[3]C[3,6]2F)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{4|C<4>,5|H<1>}	F(C[3]C[3,6]2F)	F(C[3]C[3,6]2F)	108.5130	0.000	1	108.5130	0.000	1	108.5180	1.118	3	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	F(C[3]C[3,6]2F)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,2|H<1>,3|C<4>}	F(C[3]C[3,6]2F)	F(C[3]C[3,6]2F)	107.4630	0.000	1	108.5205	2.237	2	108.5180	1.118	3	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	F(C[3]C[3,6]2F)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,3|C<4>,3|H<1>}	F(C[3]C[3,6]2F)	F(C[3]C[3,6]2F)	109.5780	0.000	1	108.5205	2.237	2	108.5180	1.118	3	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2	F(C[3]C[3,6]C[3]F)	F(C[3]C[3,6]C[3]F)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2{2|C<4>,4|H<1>}	F(C[3]C[3,6]C[3]F)	F(C[3]C[3,6]C[3]F)	107.3320	0.000	1	107.3320	0.000	1	107.3320	0.000	1	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	107.5315	0.114	2	107.5315	0.013	2	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	108.7495	0.356	4	108.7495	0.126	4	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	107.8280	0.024	2	107.8280	0.001	2	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	109.2350	0.000	1	109.2350	0.000	1	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	108.6340	0.000	1	108.6340	0.000	1	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	F(C[3]C[3]2F)	F(C[3]C[3]2F)	107.8975	0.452	2	107.8975	0.204	2	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	830	0:SP3_SP-NON_SP-NON	C[3]	F	F	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2	F(C[3]C[3]2F)	F(C[3]C[3]2F)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2{4|C<3>}	F(C[3]C[3]2F)	F(C[3]C[3]2F)	107.6490	0.000	1	107.6490	0.000	1	108.2331	0.392	13	108.2033	0.601	26	108.0520	1.197	27	108.0520	1.197	27
486	830	902	0:SP3_SP-NON_SP2	C[3]	F	C[3]	3:3:1:1:	4:	4:3:1:	C[3]-3:C[3]-3:F-1:F-1:	C[3]-4:	C[3]-4:C[3]-3:F-1:	C[3](C[3]C[3]F)2(F)2	F(C[3]C[3]2F)	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]F)2(F)2	F(C[3]C[3]2F)	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	123.3740	0.098	2	123.3740	0.010	2	123.3740	0.010	2	123.3740	0.010	2	123.3740	0.010	2	123.3740	0.010	2
486	830	924	0:SP3_SP-NON_SP-NON	C[3]	F	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:F-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F)	F(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2F)	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F){2|C<4>,4|H<1>}	F(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2F)	109.0500	0.000	1	109.0500	0.000	1	109.0500	0.000	1	109.0500	0.000	1	109.0500	0.000	1	109.0500	0.000	1
486	830	930	0:SP3_SP-NON_SP2	C[3]	F	C	4:4:3:1:	4:	4:2:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(OH)(O)	112.9290	0.000	1	112.9290	0.000	1	113.3920	0.429	2	113.3920	0.429	2	113.1035	9.365	6	113.1035	9.365	6
486	830	930	0:SP3_SP-NON_SP2	C[3]	F	C	4:4:3:1:	4:	4:2:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(OH)(O)	113.8550	0.000	1	113.8550	0.000	1	113.3920	0.429	2	113.3920	0.429	2	113.1035	9.365	6	113.1035	9.365	6
486	830	930	0:SP3_SP-NON_SP2	C[3]	F	C	4:4:3:1:	4:	4:3:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:F-1:	C[3]-4:	C[3]-4:N-3:O-1:	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F)	F(C[3]C[3,5,6]2C)	C(C[3]C[3,5,6]2F)(NCC)(O)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F){1|C<4>,2|C<3>,6|H<1>}	F(C[3]C[3,5,6]2C)	C(C[3]C[3,5,6]2F)(NCC)(O)	107.0800	0.000	1	107.0800	0.000	1	107.0800	0.000	1	112.9592	15.382	4	113.1035	9.365	6	113.1035	9.365	6
486	830	930	0:SP3_SP-NON_SP2	C[3]	F	C	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(NCH)(O)	115.0145	0.049	2	115.0145	0.002	2	114.9190	0.029	3	112.9592	15.382	4	113.1035	9.365	6	113.1035	9.365	6
486	830	930	0:SP3_SP-NON_SP2	C[3]	F	C	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	F(C[3]C[3]2C)	C(C[3]C[3]2F)(NC[6a]H)(O)	114.7280	0.000	1	114.7280	0.000	1	114.9190	0.029	3	112.9592	15.382	4	113.1035	9.365	6	113.1035	9.365	6
486	830	944	0:SP3_SP-NON_SP-NON	C[3]	F	I	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	F(C[3]C[3]2I)	I(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	F(C[3]C[3]2I)	I(C[3]C[3]2F)	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1
486	830	951	0:SP3_SP-NON_SP-NON	C[3]	F	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	F(C[3]C[3]2H)	H(C[3]C[3]2F)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	F(C[3]C[3]2H)	H(C[3]C[3]2F)	117.1010	0.000	1	117.1010	0.000	1	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7
486	830	951	0:SP3_SP-NON_SP-NON	C[3]	F	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	F(C[3]C[3]2H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	F(C[3]C[3]2H)	H(C[3]C[3]2F)	116.9260	0.000	1	116.9260	0.000	1	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7
486	830	951	0:SP3_SP-NON_SP-NON	C[3]	F	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	F(C[3]C[3]2H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	F(C[3]C[3]2H)	H(C[3]C[3]2F)	116.2407	0.328	3	116.2407	0.107	3	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7
486	830	951	0:SP3_SP-NON_SP-NON	C[3]	F	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	F(C[3]C[3]2H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	F(C[3]C[3]2H)	H(C[3]C[3]2F)	116.8410	0.000	1	116.8410	0.000	1	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7
486	830	951	0:SP3_SP-NON_SP-NON	C[3]	F	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	F(C[3]C[3]2H)	H(C[3]C[3]2F)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	F(C[3]C[3]2H)	H(C[3]C[3]2F)	117.3820	0.000	1	117.3820	0.000	1	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7	116.7103	0.257	7
486	846	951	0:SP3_SP-NON_SP2	C[3,4,5]	C[4,5]	H	4:3:3:1:	4:4:1:	4:	C[3,4,5]-4:N[3,4,4]-3:C[4,5]-3:H-1:	C[4,4,5,6]-4:C[3,4,5]-4:O-1:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H)	C[4,5](C[4,4,5,6]C[4,5,6]N[3,4,4]C[6])(C[3,4,5]C[3,4,5]N[3,4,4]H)(O)	H(C[3,4,5]C[3,4,5]N[3,4,4]C[4,5])	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[4,5](C[4,4,5,6]C[4,5,6]N[3,4,4]C[6])(C[3,4,5]C[3,4,5]N[3,4,4]H)(O){1|C<3>,2|C<4>,3|H<1>}	H(C[3,4,5]C[3,4,5]N[3,4,4]C[4,5])	126.1300	0.000	1	126.1300	0.000	1	126.1300	0.000	1	126.1300	0.000	1	126.1300	0.000	1	120.5977	68.529	4
486	846	951	0:SP3_SP-NON_SP2	C[3,4]	C[4]	H	4:3:3:1:	4:3:1:	4:	C[3,4]-4:N[3]-3:C[4]-3:H-1:	C[3,4]-4:N[4]-3:H-1:	C[3,4]-4:	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H)	C[4](C[3,4]C[3,4]N[3]H)(N[4]C[3,4]C)(H)	H(C[3,4]C[3,4]C[4]N[3])	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H){1|C<4>}	C[4](C[3,4]C[3,4]N[3]H)(N[4]C[3,4]C)(H){1|C<4>,1|H<1>}	H(C[3,4]C[3,4]C[4]N[3])	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	120.5977	68.529	4
486	846	951	0:SP3_SP-NON_SP2	C[3]	C[4]	H	4:4:3:1:	3:4:3:	4:	C[3]-4:C[3]-4:C[4]-3:H-1:	C[4]-3:C[3]-4:C[4]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H)	C[4](C[4]C[3]C[4])(C[3]C[3]2H)(C[4]C[4]P)	H(C[3]C[3]2C[4])	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H){1|C<3>,1|C<4>,1|P<2>}	C[4](C[4]C[3]C[4])(C[3]C[3]2H)(C[4]C[4]P){1|P<2>,2|C<4>,5|H<1>}	H(C[3]C[3]2C[4])	118.9850	12.824	2	118.9850	164.457	2	118.9850	164.457	2	118.9850	164.457	2	118.9850	164.457	2	120.5977	68.529	4
486	846	962	0:SP3_SP2_SP3	C[3,4]	C[4]	O[3]	4:4:3:2:	4:3:1:	4:4:	C[4]-4:C[3]-4:C[4]-3:O[3]-2:	C[3,4]-4:N[4]-3:O-1:	C[3,4]-4:C[3]-4:	C[3,4](C[4]C[5]N[4]H)(C[3]O[3]HN)(C[4]N[4]O)(O[3]C[3])	C[4](C[3,4]C[3]C[4]O[3])(N[4]C[6a]C[4])(O)	O[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HN)	C[3,4](C[4]C[5]N[4]H)(C[3]O[3]HN)(C[4]N[4]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[4](C[3,4]C[3]C[4]O[3])(N[4]C[6a]C[4])(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HN){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	123.8300	0.000	1	123.8300	0.000	1	123.8300	0.000	1	123.8300	0.000	1	123.8300	0.000	1	123.8300	0.000	1
486	852	852	0:SP3_SP3_SP3	C[3,3]	P[3]	P[3]	3:3:4:4:	4:4:4:	4:4:4:	P[3]-3:P[3]-3:C[3,3]-4:C-4:	C[3,3]-4:C[3,3]-4:C[6]-4:	C[3,3]-4:C[3,3]-4:C[6]-4:	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3)	P[3](C[3,3]C[3,3]P[3]C)2(C[6]C[6]2H)	P[3](C[3,3]C[3,3]P[3]C)2(C[6]C[6]2H)	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3){2|H<1>,4|C<4>}	P[3](C[3,3]C[3,3]P[3]C)2(C[6]C[6]2H){3|C<4>,4|H<1>}	P[3](C[3,3]C[3,3]P[3]C)2(C[6]C[6]2H){3|C<4>,4|H<1>}	111.5505	0.173	2	111.5505	0.030	2	111.5505	0.030	2	111.5505	0.030	2	111.5505	0.030	2	111.5505	0.030	2
486	852	852	3:SP3_SP3_SP3	C[3,4,4]	P[3,3,4]	P[3,3,4]	3:3:3:4:	4:4:3:	4:4:3:	P[3,3,4]-3:P[3,3,4]-3:P[4,4]-3:C-4:	C[3,4,4]-4:C[3,4,4]-4:P[3,3,4]-3:	C[3,4,4]-4:C[3,4,4]-4:P[3,3,4]-3:	C[3,4,4](P[3,3,4]C[3,4,4]P[3,3,4])2(P[4,4]C[3,4,4]P)(CC3)	P[3,3,4](C[3,4,4]P[3,3,4]P[4,4]C)2(P[3,3,4]C[3,4,4]2)	P[3,3,4](C[3,4,4]P[3,3,4]P[4,4]C)2(P[3,3,4]C[3,4,4]2)	C[3,4,4](P[3,3,4]C[3,4,4]P[3,3,4])2(P[4,4]C[3,4,4]P)(CC3){1|C<4>}	P[3,3,4](C[3,4,4]P[3,3,4]P[4,4]C)2(P[3,3,4]C[3,4,4]2){1|P<4>}	P[3,3,4](C[3,4,4]P[3,3,4]P[4,4]C)2(P[3,3,4]C[3,4,4]2){1|P<4>}	69.1095	0.113	2	69.1095	0.013	2	69.1095	0.013	2	69.1095	0.013	2	69.1095	0.013	2	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,4,5,6]	P[3,4,5,6]	P[3,4,4]	3:3:4:4:	4:3:3:	4:3:4:	P[3,4,4]-3:P[3,4,5,6]-3:P[4,5,5,6]-4:C-4:	C[3,4,5,6]-4:P[3,4,4]-3:P[4,5,5,6]-3:	C[3,4,5,6]-4:P[3,4,5,6]-3:C[4,4,5,5]-4:	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3)	P[3,4,5,6](C[3,4,5,6]P[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5])(P[4,5,5,6]C[4,4,5,5]C[5,6])	P[3,4,4](C[3,4,5,6]P[3,4,5,6]P[4,5,5,6]C)(P[3,4,5,6]C[3,4,5,6]P[4,5,5,6])(C[4,4,5,5]P[4,5,5,6]2C)	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3){1|C<3>,2|C<4>}	P[3,4,5,6](C[3,4,5,6]P[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5])(P[4,5,5,6]C[4,4,5,5]C[5,6]){1|C<3>,1|H<1>,2|C<4>}	P[3,4,4](C[3,4,5,6]P[3,4,5,6]P[4,5,5,6]C)(P[3,4,5,6]C[3,4,5,6]P[4,5,5,6])(C[4,4,5,5]P[4,5,5,6]2C){1|H<1>,2|C<3>}	72.0842	0.000	1	72.0842	0.000	1	72.0842	0.000	1	72.0842	0.000	1	72.0842	0.000	1	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,4,6,6]	P[3,4,5]	P[3,5,6,6]	3:3:3:4:	4:3:4:	3:4:4:	P[3,4,5]-3:P[3,5,6,6]-3:P[4,3x6]-3:C-4:	C[3,4,6,6]-4:P[3,5,6,6]-3:C[4,5,6,6]-4:	P[3,4,5]-3:C[3,4,6,6]-4:C[5,3x6]-4:	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3)	P[3,4,5](C[3,4,6,6]P[3,5,6,6]P[4,3x6]C)(P[3,5,6,6]C[3,4,6,6]C[5,3x6])(C[4,5,6,6]P[4,3x6]P[5,6,6]C)	P[3,5,6,6](P[3,4,5]C[3,4,6,6]C[4,5,6,6])(C[3,4,6,6]P[3,4,5]P[4,3x6]C)(C[5,3x6]P[5,6,6]P[6,6]C)	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3){1|P<2>,1|P<4>,3|C<4>}	P[3,4,5](C[3,4,6,6]P[3,5,6,6]P[4,3x6]C)(P[3,5,6,6]C[3,4,6,6]C[5,3x6])(C[4,5,6,6]P[4,3x6]P[5,6,6]C){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,1|P<2>}	P[3,5,6,6](P[3,4,5]C[3,4,6,6]C[4,5,6,6])(C[3,4,6,6]P[3,4,5]P[4,3x6]C)(C[5,3x6]P[5,6,6]P[6,6]C){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	72.2489	0.000	1	72.2489	0.000	1	72.2489	0.000	1	72.2489	0.000	1	72.2489	0.000	1	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,5,5]	P[3,3,5]	P[3,3,5]	3:3:4:2:	3:4:3:	3:4:3:	P[3,3,5]-3:P[3,3,5]-3:C[5,5]-4:O-2:	P[3,3,5]-3:C[3,5,5]-4:P[3,5,5]-3:	P[3,3,5]-3:C[3,5,5]-4:P[3,5,5]-3:	C[3,5,5](P[3,3,5]P[3,3,5]P[3,5,5])2(C[5,5]N[5,5]CH)(OP[5])	P[3,3,5](P[3,3,5]C[3,5,5]P[3,5,5])(C[3,5,5]P[3,3,5]C[5,5]O)(P[3,5,5]P[3,3,5]N[5,5])	P[3,3,5](P[3,3,5]C[3,5,5]P[3,5,5])(C[3,5,5]P[3,3,5]C[5,5]O)(P[3,5,5]P[3,3,5]N[5,5])	C[3,5,5](P[3,3,5]P[3,3,5]P[3,5,5])2(C[5,5]N[5,5]CH)(OP[5]){1|C<3>}	P[3,3,5](P[3,3,5]C[3,5,5]P[3,5,5])(C[3,5,5]P[3,3,5]C[5,5]O)(P[3,5,5]P[3,3,5]N[5,5]){1|H<1>,2|C<3>}	P[3,3,5](P[3,3,5]C[3,5,5]P[3,5,5])(C[3,5,5]P[3,3,5]C[5,5]O)(P[3,5,5]P[3,3,5]N[5,5]){1|H<1>,2|C<3>}	71.4760	0.000	1	71.4760	0.000	1	71.4760	0.000	1	71.4760	0.000	1	71.4760	0.000	1	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,5,6,6]	P[3,5,6,6]	P[3,6,6]	3:4:3:4:	4:4:3:	4:3:3:	P[3,5,6,6]-3:P[5,5,6,6]-4:P[3,6,6]-3:C-4:	C[3,5,6,6]-4:C[5,5,6,6]-4:P[3,6,6]-3:	C[3,5,6,6]-4:P[3,5,6,6]-3:C[6,6]-3:	C[3,5,6,6](P[3,5,6,6]C[5,5,6,6]P[3,6,6])(P[5,5,6,6]C[5,5,6,6]C[5,6]W)(P[3,6,6]P[3,5,6,6]C[6,6])(CC3)	P[3,5,6,6](C[3,5,6,6]P[5,5,6,6]P[3,6,6]C)(C[5,5,6,6]C[5,5,6,6]P[5,6]C)(P[3,6,6]C[3,5,6,6]C[6,6])	P[3,6,6](C[3,5,6,6]P[3,5,6,6]P[5,5,6,6]C)(P[3,5,6,6]C[3,5,6,6]C[5,5,6,6])(C[6,6]P[6,6]C)	C[3,5,6,6](P[3,5,6,6]C[5,5,6,6]P[3,6,6])(P[5,5,6,6]C[5,5,6,6]C[5,6]W)(P[3,6,6]P[3,5,6,6]C[6,6])(CC3){1|P<2>,1|P<3>,4|C<4>}	P[3,5,6,6](C[3,5,6,6]P[5,5,6,6]P[3,6,6]C)(C[5,5,6,6]C[5,5,6,6]P[5,6]C)(P[3,6,6]C[3,5,6,6]C[6,6]){1|C<3>,1|P<2>,2|C<4>,2|W<6>}	P[3,6,6](C[3,5,6,6]P[3,5,6,6]P[5,5,6,6]C)(P[3,5,6,6]C[3,5,6,6]C[5,5,6,6])(C[6,6]P[6,6]C){1|C<3>,1|P<3>,1|W<6>,2|C<4>}	73.4882	0.000	1	73.4882	0.000	1	73.4882	0.000	1	73.4882	0.000	1	73.4882	0.000	1	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,5]	P[3,5]	P[3,5,5]	3:3:3:4:	4:3:3:	4:4:3:	P[3,5,5]-3:P[3,5]-3:P[4,5]-3:C-4:	C[3,5]-4:P[3,5,5]-3:C[5]-3:	C[3,5]-4:C[5,5]-4:P[3,5]-3:	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3)	P[3,5](C[3,5]P[3,5,5]P[4,5]C)(P[3,5,5]C[3,5]C[5,5])(C[5]P[5]C)	P[3,5,5](C[3,5]P[3,5]P[4,5]C)(C[5,5]P[4,5]P[5]C)(P[3,5]C[3,5]C[5])	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3){1|C<3>,1|P<2>,3|C<4>}	P[3,5](C[3,5]P[3,5,5]P[4,5]C)(P[3,5,5]C[3,5]C[5,5])(C[5]P[5]C){1|C<3>,1|C<4>,1|P<3>}	P[3,5,5](C[3,5]P[3,5]P[4,5]C)(C[5,5]P[4,5]P[5]C)(P[3,5]C[3,5]C[5]){1|C<4>,2|C<3>}	71.6680	0.138	2	71.6680	0.019	2	71.6680	0.019	2	71.6680	0.019	2	71.6680	0.019	2	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	P[3,5,6]	3:3:3:4:	4:3:3:	4:3:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[3,5,6]-3:P[5,6,6]-3:	C[3,6,6]-4:P[3,5,6]-3:C[5,6]-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]C[5,6])(P[5,6,6]C[5,3x6]C[6])	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH)	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]C[5,6])(P[5,6,6]C[5,3x6]C[6]){2|Si<4>,1|H<1>,4|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH){4|C<3>}	70.3370	0.000	1	70.3370	0.000	1	70.3370	0.000	1	70.3370	0.000	1	70.5243	0.028	4	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	P[3,5,6]	3:3:3:4:	4:4:3:	4:3:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[5,6,6]-4:P[3,5,6]-3:	C[3,6,6]-4:P[3,5,6]-3:C[5,6]-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Au)(P[3,5,6]C[3,6,6]C[5,6])	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH)	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Au<2>,1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Au)(P[3,5,6]C[3,6,6]C[5,6]){2|Si<4>,1|H<1>,4|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH){1|Au<2>,4|C<3>}	70.4671	0.000	1	70.4671	0.000	1	70.5868	0.018	3	70.5868	0.018	3	70.5243	0.028	4	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	P[3,5,6]	3:3:3:4:	4:4:3:	4:3:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[5,6,6]-4:P[3,5,6]-3:	C[3,6,6]-4:P[3,5,6]-3:C[5,6]-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Cu)(P[3,5,6]C[3,6,6]C[5,6])	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH)	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Cu<3>,1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Cu)(P[3,5,6]C[3,6,6]C[5,6]){2|Si<4>,1|H<1>,4|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH){1|Cu<3>,4|C<3>}	70.6466	0.120	2	70.6466	0.014	2	70.5868	0.018	3	70.5868	0.018	3	70.5243	0.028	4	71.2178	1.761	13
486	852	852	3:SP3_SP3_SP3	C[3]	P[3,5]	P[3,5]	3:3:4:1:	3:4:3:	3:4:4:	P[3,5]-3:P[3,5]-3:C-4:H-1:	P[3,5]-3:C[3]-4:C[5]-3:	P[3,5]-3:C[3]-4:C[5]-4:	C[3](P[3,5]P[3,5]C[5])2(CC3)(H)	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]C)	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]CH)	C[3](P[3,5]P[3,5]C[5])2(CC3)(H){1|H<1>,1|P<2>,2|C<4>}	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]C){1|C<4>,1|H<1>}	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]CH){1|C<4>}	72.8816	0.000	1	72.8816	0.000	1	72.8816	0.000	1	72.8816	0.000	1	72.8816	0.000	1	71.2178	1.761	13
486	852	852	5:SP3_SP3_SP3	C[3,3,5]	P[3,5,5]	P[3,5,5]	3:3:4:4:	4:4:4:	4:4:3:	P[3,5,5]-3:P[3,5,5]-3:C[3,3,5]-4:C-4:	C[3,3,5]-4:C[3,3,5]-4:C[4,5,5]-4:	C[3,3,5]-4:C[3,3,5]-4:P[4,5,5]-3:	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3)	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(C[4,5,5]P[4,5,5]P[4]C)	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(P[4,5,5]C[4,5,5]C[4])	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3){1|P<4>,2|C<4>}	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(C[4,5,5]P[4,5,5]P[4]C){1|C<4>,1|H<1>,1|O<2>}	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(P[4,5,5]C[4,5,5]C[4]){1|H<1>,1|P<4>,2|C<4>}	104.5850	0.136	2	104.5850	0.018	2	104.5850	0.018	2	104.5850	0.018	2	104.5850	0.018	2	104.5850	0.018	2
486	852	865	3:SP3_SP3_SP3	C[3]	P[3]	P[3]	4:3:4:1:	4:4:4:	4:3:4:4:	P[3]-4:P[3]-3:C-4:H-1:	C[3]-4:P[3]-4:C-4:	C[3]-4:P[3]-3:C-4:C-4:	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	P[3](C[3]P[3]CH)(P[3]C[3]CC)(CC3)	P[3](C[3]P[3]CH)(P[3]C[3]C)(CCHH)(CC3)	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	P[3](C[3]P[3]CH)(P[3]C[3]CC)(CC3)	P[3](C[3]P[3]CH)(P[3]C[3]C)(CCHH)(CC3)	71.4902	0.000	1	71.4902	0.000	1	71.4902	0.000	1	71.4902	0.000	1	71.4902	0.000	1	71.4902	0.000	1
486	852	869	3:SP3_SP2_SP3	C[3]	P[3]	Si[3]	3:3:3:4:	3:4:3:	4:3:3:	Si[3]-3:P[3]-3:Si-3:C-4:	Si[3]-3:C[3]-4:Si-3:	C[3]-4:P[3]-3:C[5]-3:	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3)	P[3](Si[3]C[3]C[5])(C[3]Si[3]SiC)(SiC[6a]2)	Si[3](C[3]P[3]SiC)(P[3]C[3]Si)(C[5]N[5]2)	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3){2|N<3>}	P[3](Si[3]C[3]C[5])(C[3]Si[3]SiC)(SiC[6a]2){2|N<3>}	Si[3](C[3]P[3]SiC)(P[3]C[3]Si)(C[5]N[5]2){2|C<3>,2|C<4>}	71.2716	0.000	1	71.2716	0.000	1	71.2716	0.000	1	71.2716	0.000	1	71.2716	0.000	1	71.2716	0.000	1
486	852	880	0:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	Si	3:3:3:4:	4:3:3:	4:4:4:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[3,5,6]-3:P[5,6,6]-3:	C[3,6,6]-4:C-4:C-4:C-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]C[5,6])(P[5,6,6]C[5,3x6]C[6])	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]C[5,6])(P[5,6,6]C[5,3x6]C[6]){2|Si<4>,1|H<1>,4|C<3>}	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	106.8210	0.000	1	106.8210	0.000	1	106.8210	0.000	1	106.8210	0.000	1	109.7524	6.609	8	109.7524	6.609	8
486	852	880	0:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	Si	3:3:3:4:	4:3:4:	4:4:4:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[3,5,6]-3:C[5,6]-4:	C[3,6,6]-4:C-4:C-4:C-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH)	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Au<2>,1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH){1|Au<2>,4|C<3>}	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	112.0810	0.000	1	112.1400	0.040	4	112.1400	0.040	4	112.1400	0.040	4	109.7524	6.609	8	109.7524	6.609	8
486	852	880	0:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	Si	3:3:3:4:	4:3:4:	4:4:4:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[3,5,6]-3:C[5,6]-4:	C[3,6,6]-4:C-4:C-4:C-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH)	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Cu<3>,1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH){1|Cu<3>,4|C<3>}	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	112.2880	0.126	2	112.1400	0.040	4	112.1400	0.040	4	112.1400	0.040	4	109.7524	6.609	8	109.7524	6.609	8
486	852	880	0:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	Si	3:3:3:4:	4:3:4:	4:4:4:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[3,5,6]-3:C[5,6]-4:	C[3,6,6]-4:C-4:C-4:C-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH)	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[3,5,6]C[3,6,6]P[5,6,6])(C[5,6]C[5,3x6]SiH){4|C<3>}	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	111.9030	0.000	1	112.1400	0.040	4	112.1400	0.040	4	112.1400	0.040	4	109.7524	6.609	8	109.7524	6.609	8
486	852	880	0:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	Si	3:3:3:4:	4:4:3:	4:4:4:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[5,6,6]-4:P[3,5,6]-3:	C[3,6,6]-4:C-4:C-4:C-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Au)(P[3,5,6]C[3,6,6]C[5,6])	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Au<2>,1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Au)(P[3,5,6]C[3,6,6]C[5,6]){2|Si<4>,1|H<1>,4|C<3>}	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	107.2900	0.000	1	107.2900	0.000	1	107.5460	0.071	3	107.5460	0.071	3	109.7524	6.609	8	109.7524	6.609	8
486	852	880	0:SP3_SP3_SP3	C[3,6,6]	P[3,5,6]	Si	3:3:3:4:	4:4:3:	4:4:4:4:	P[3,5,6]-3:C[6,6,6a]-3:P[3,5,6]-3:Si-4:	C[3,6,6]-4:P[5,6,6]-4:P[3,5,6]-3:	C[3,6,6]-4:C-4:C-4:C-4:	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3)	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Cu)(P[3,5,6]C[3,6,6]C[5,6])	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	C[3,6,6](P[3,5,6]P[3,5,6]P[5,6,6])(C[6,6,6a]C[6,6,6a]C[6a])(P[3,5,6]P[3,5,6]C[5,6])(SiC3){1|Cu<3>,1|Si<4>,1|C<4>,2|H<1>,3|C<3>}	P[3,5,6](C[3,6,6]C[6,6,6a]P[3,5,6]Si)(P[5,6,6]C[5,3x6]C[6]Cu)(P[3,5,6]C[3,6,6]C[5,6]){2|Si<4>,1|H<1>,4|C<3>}	Si(C[3,6,6]C[6,6,6a]P[3,5,6]2)(CH3)3	107.6740	0.208	2	107.6740	0.043	2	107.5460	0.071	3	107.5460	0.071	3	109.7524	6.609	8	109.7524	6.609	8
486	852	882	0:SP3_SP3_SP3	C[3,5]	P[3,5]	P[4,5]	3:3:3:4:	4:3:3:	4:3:3:	P[3,5,5]-3:P[3,5]-3:P[4,5]-3:C-4:	C[3,5]-4:P[3,5,5]-3:C[5]-3:	C[3,5]-4:P[4,5]-3:C[4]-3:	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3)	P[3,5](C[3,5]P[3,5,5]P[4,5]C)(P[3,5,5]C[3,5]C[5,5])(C[5]P[5]C)	P[4,5](C[3,5]P[3,5,5]P[3,5]C)(P[4,5]C[5,5]C[4])(C[4]C[4]C)	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3){1|C<3>,1|P<2>,3|C<4>}	P[3,5](C[3,5]P[3,5,5]P[4,5]C)(P[3,5,5]C[3,5]C[5,5])(C[5]P[5]C){1|C<3>,1|C<4>,1|P<3>}	P[4,5](C[3,5]P[3,5,5]P[3,5]C)(P[4,5]C[5,5]C[4])(C[4]C[4]C){1|C<3>,1|P<2>,2|C<4>}	132.1490	0.595	2	132.1490	0.354	2	132.1490	0.354	2	132.1490	0.354	2	132.1490	0.354	2	132.1490	0.354	2
486	852	882	4:SP3_SP3_SP3	C[3,4,4]	P[3,3,4]	P[4,4]	3:3:3:4:	4:4:3:	4:4:4:	P[3,3,4]-3:P[3,3,4]-3:P[4,4]-3:C-4:	C[3,4,4]-4:C[3,4,4]-4:P[3,3,4]-3:	C[3,4,4]-4:C[3,4,4]-4:P-4:	C[3,4,4](P[3,3,4]C[3,4,4]P[3,3,4])2(P[4,4]C[3,4,4]P)(CC3)	P[3,3,4](C[3,4,4]P[3,3,4]P[4,4]C)2(P[3,3,4]C[3,4,4]2)	P[4,4](C[3,4,4]P[3,3,4]2C)2(PC3)	C[3,4,4](P[3,3,4]C[3,4,4]P[3,3,4])2(P[4,4]C[3,4,4]P)(CC3){1|C<4>}	P[3,3,4](C[3,4,4]P[3,3,4]P[4,4]C)2(P[3,3,4]C[3,4,4]2){1|P<4>}	P[4,4](C[3,4,4]P[3,3,4]2C)2(PC3)	94.5276	5.443	4	94.5276	29.628	4	94.5276	29.628	4	94.5276	29.628	4	94.5276	29.628	4	94.3746	22.338	5
486	852	882	4:SP3_SP3_SP3	C[3,4,6,6]	P[3,4,5]	P[4,3x6]	3:3:3:4:	4:3:4:	4:4:3:	P[3,4,5]-3:P[3,5,6,6]-3:P[4,3x6]-3:C-4:	C[3,4,6,6]-4:P[3,5,6,6]-3:C[4,5,6,6]-4:	C[3,4,6,6]-4:C[4,5,6,6]-4:C[6,6]-3:	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3)	P[3,4,5](C[3,4,6,6]P[3,5,6,6]P[4,3x6]C)(P[3,5,6,6]C[3,4,6,6]C[5,3x6])(C[4,5,6,6]P[4,3x6]P[5,6,6]C)	P[4,3x6](C[3,4,6,6]P[3,5,6,6]P[3,4,5]C)(C[4,5,6,6]P[3,4,5]P[5,6,6]C)(C[6,6]P[6,6]C)	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3){1|P<2>,1|P<4>,3|C<4>}	P[3,4,5](C[3,4,6,6]P[3,5,6,6]P[4,3x6]C)(P[3,5,6,6]C[3,4,6,6]C[5,3x6])(C[4,5,6,6]P[4,3x6]P[5,6,6]C){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,1|P<2>}	P[4,3x6](C[3,4,6,6]P[3,5,6,6]P[3,4,5]C)(C[4,5,6,6]P[3,4,5]P[5,6,6]C)(C[6,6]P[6,6]C){1|Cl<1>,1|C<4>,1|O<1>}	93.7625	0.000	1	93.7625	0.000	1	93.7625	0.000	1	93.7625	0.000	1	93.7625	0.000	1	94.3746	22.338	5
486	852	882	5:SP3_SP3_SP3	C[3,3x5]	P[3,5,5]	P[4,3x5]	4:3:3:4:	4:4:2:	4:4:2:	C[3,3x5]-4:P[3,5,5]-3:P[4,3x5]-3:C-4:	C[3,3x5]-4:C[3,3x5]-4:Se[5,5]-2:	C[3,3x5]-4:C[4,3x5]-4:Se[4,5]-2:	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3)	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5])	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3){1|Se<1>,1|C<4>}	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5]){1|Se<1>,1|Se<2>,1|C<4>}	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5]){1|Se<1>,1|C<4>}	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	112.7657	3.158	3
486	852	882	5:SP3_SP3_SP3	C[3,5]	P[3,5,5]	P[4,5]	3:3:3:4:	4:4:3:	4:3:3:	P[3,5,5]-3:P[3,5]-3:P[4,5]-3:C-4:	C[3,5]-4:C[5,5]-4:P[3,5]-3:	C[3,5]-4:P[4,5]-3:C[4]-3:	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3)	P[3,5,5](C[3,5]P[3,5]P[4,5]C)(C[5,5]P[4,5]P[5]C)(P[3,5]C[3,5]C[5])	P[4,5](C[3,5]P[3,5,5]P[3,5]C)(P[4,5]C[5,5]C[4])(C[4]C[4]C)	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3){1|C<3>,1|P<2>,3|C<4>}	P[3,5,5](C[3,5]P[3,5]P[4,5]C)(C[5,5]P[4,5]P[5]C)(P[3,5]C[3,5]C[5]){1|C<4>,2|C<3>}	P[4,5](C[3,5]P[3,5,5]P[3,5]C)(P[4,5]C[5,5]C[4])(C[4]C[4]C){1|C<3>,1|P<2>,2|C<4>}	111.7515	0.381	2	111.7515	0.145	2	111.7515	0.145	2	111.7515	0.145	2	111.7515	0.145	2	112.7657	3.158	3
486	852	882	6:SP3_SP3_SP3	C[3,4,6,6]	P[3,5,6,6]	P[4,3x6]	3:3:3:4:	3:4:4:	4:4:3:	P[3,4,5]-3:P[3,5,6,6]-3:P[4,3x6]-3:C-4:	P[3,4,5]-3:C[3,4,6,6]-4:C[5,3x6]-4:	C[3,4,6,6]-4:C[4,5,6,6]-4:C[6,6]-3:	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3)	P[3,5,6,6](P[3,4,5]C[3,4,6,6]C[4,5,6,6])(C[3,4,6,6]P[3,4,5]P[4,3x6]C)(C[5,3x6]P[5,6,6]P[6,6]C)	P[4,3x6](C[3,4,6,6]P[3,5,6,6]P[3,4,5]C)(C[4,5,6,6]P[3,4,5]P[5,6,6]C)(C[6,6]P[6,6]C)	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3){1|P<2>,1|P<4>,3|C<4>}	P[3,5,6,6](P[3,4,5]C[3,4,6,6]C[4,5,6,6])(C[3,4,6,6]P[3,4,5]P[4,3x6]C)(C[5,3x6]P[5,6,6]P[6,6]C){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	P[4,3x6](C[3,4,6,6]P[3,5,6,6]P[3,4,5]C)(C[4,5,6,6]P[3,4,5]P[5,6,6]C)(C[6,6]P[6,6]C){1|Cl<1>,1|C<4>,1|O<1>}	116.3390	0.000	1	116.3390	0.000	1	116.3390	0.000	1	116.3390	0.000	1	116.3390	0.000	1	116.3390	0.000	1
486	852	893	0:SP3_SP3_SP3	C[3,5,5]	P[3,3,5]	O	3:3:4:2:	3:4:3:	4:3:	P[3,3,5]-3:P[3,3,5]-3:C[5,5]-4:O-2:	P[3,3,5]-3:C[3,5,5]-4:P[3,5,5]-3:	C[3,5,5]-4:P[5]-3:	C[3,5,5](P[3,3,5]P[3,3,5]P[3,5,5])2(C[5,5]N[5,5]CH)(OP[5])	P[3,3,5](P[3,3,5]C[3,5,5]P[3,5,5])(C[3,5,5]P[3,3,5]C[5,5]O)(P[3,5,5]P[3,3,5]N[5,5])	O(C[3,5,5]P[3,3,5]2C[5,5])(P[5]N[5]2)	C[3,5,5](P[3,3,5]P[3,3,5]P[3,5,5])2(C[5,5]N[5,5]CH)(OP[5]){1|C<3>}	P[3,3,5](P[3,3,5]C[3,5,5]P[3,5,5])(C[3,5,5]P[3,3,5]C[5,5]O)(P[3,5,5]P[3,3,5]N[5,5]){1|H<1>,2|C<3>}	O(C[3,5,5]P[3,3,5]2C[5,5])(P[5]N[5]2)	119.4720	1.550	2	119.4720	2.402	2	119.4720	2.402	2	119.4720	2.402	2	119.4720	2.402	2	119.4720	2.402	2
486	852	917	4:SP3_SP3_SP3	C[3,4,5,6]	P[3,4,4]	P[4,5,5,6]	3:3:4:4:	4:3:4:	4:4:3:1:	P[3,4,4]-3:P[3,4,5,6]-3:P[4,5,5,6]-4:C-4:	C[3,4,5,6]-4:P[3,4,5,6]-3:C[4,4,5,5]-4:	C[3,4,5,6]-4:C[4,4,5,5]-4:C[5,6]-3:H-1:	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3)	P[3,4,4](C[3,4,5,6]P[3,4,5,6]P[4,5,5,6]C)(P[3,4,5,6]C[3,4,5,6]P[4,5,5,6])(C[4,4,5,5]P[4,5,5,6]2C)	P[4,5,5,6](C[3,4,5,6]P[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]P[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(H)	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3){1|C<3>,2|C<4>}	P[3,4,4](C[3,4,5,6]P[3,4,5,6]P[4,5,5,6]C)(P[3,4,5,6]C[3,4,5,6]P[4,5,5,6])(C[4,4,5,5]P[4,5,5,6]2C){1|H<1>,2|C<3>}	P[4,5,5,6](C[3,4,5,6]P[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]P[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(H){1|C<4>}	92.2053	0.000	1	92.2053	0.000	1	92.2053	0.000	1	92.2053	0.000	1	92.2053	0.000	1	92.2053	0.000	1
486	852	917	5:SP3_SP3_SP3	C[3,3x5]	P[3,5,5]	P[4,3x5]	4:4:3:4:	4:4:2:	4:4:2:1:	C[3,3x5]-4:P[4,3x5]-4:P[3,5,5]-3:C-4:	C[3,3x5]-4:C[3,3x5]-4:Se[5,5]-2:	C[3,3x5]-4:C[4,3x5]-4:Se[4,5]-2:Se-1:	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3)	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5])	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])(Se)	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3){1|C<4>}	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5]){1|Se<1>,1|Se<2>,1|C<4>}	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])(Se){1|C<4>}	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	111.3225	16.560	2
486	852	917	5:SP3_SP3_SP3	C[3,4,5,6]	P[3,4,5,6]	P[4,5,5,6]	3:3:4:4:	4:3:3:	4:4:3:1:	P[3,4,4]-3:P[3,4,5,6]-3:P[4,5,5,6]-4:C-4:	C[3,4,5,6]-4:P[3,4,4]-3:P[4,5,5,6]-3:	C[3,4,5,6]-4:C[4,4,5,5]-4:C[5,6]-3:H-1:	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3)	P[3,4,5,6](C[3,4,5,6]P[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5])(P[4,5,5,6]C[4,4,5,5]C[5,6])	P[4,5,5,6](C[3,4,5,6]P[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]P[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(H)	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3){1|C<3>,2|C<4>}	P[3,4,5,6](C[3,4,5,6]P[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5])(P[4,5,5,6]C[4,4,5,5]C[5,6]){1|C<3>,1|H<1>,2|C<4>}	P[4,5,5,6](C[3,4,5,6]P[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]P[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(H){1|C<4>}	108.4450	0.000	1	108.4450	0.000	1	108.4450	0.000	1	108.4450	0.000	1	108.4450	0.000	1	111.3225	16.560	2
486	852	951	0:SP3_SP-NON_SP3	C[3]	P[3,5]	H	3:3:4:1:	3:4:3:	4:	P[3,5]-3:P[3,5]-3:C-4:H-1:	P[3,5]-3:C[3]-4:C[5]-3:	C[3]-4:	C[3](P[3,5]P[3,5]C[5])2(CC3)(H)	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]C)	H(C[3]P[3,5]2C)	C[3](P[3,5]P[3,5]C[5])2(CC3)(H){1|H<1>,1|P<2>,2|C<4>}	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]C){1|C<4>,1|H<1>}	H(C[3]P[3,5]2C)	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	112.6945	0.000	2	112.5173	0.094	3
486	852	951	0:SP3_SP-NON_SP3	C[3]	P[3,5]	H	3:3:4:1:	3:4:4:	4:	P[3,5]-3:P[3,5]-3:C-4:H-1:	P[3,5]-3:C[3]-4:C[5]-4:	C[3]-4:	C[3](P[3,5]P[3,5]C[5])2(CC3)(H)	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]CH)	H(C[3]P[3,5]2C)	C[3](P[3,5]P[3,5]C[5])2(CC3)(H){1|H<1>,1|P<2>,2|C<4>}	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]CH){1|C<4>}	H(C[3]P[3,5]2C)	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	112.6945	0.000	2	112.5173	0.094	3
486	852	951	0:SP3_SP-NON_SP3	C[3]	P[3]	H	4:3:4:1:	4:4:4:	4:	P[3]-4:P[3]-3:C-4:H-1:	C[3]-4:P[3]-4:C-4:	C[3]-4:	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	P[3](C[3]P[3]CH)(P[3]C[3]CC)(CC3)	H(C[3]P[3]2C)	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	P[3](C[3]P[3]CH)(P[3]C[3]CC)(CC3)	H(C[3]P[3]2C)	112.1630	0.000	1	112.1630	0.000	1	112.1630	0.000	1	112.1630	0.000	1	112.1630	0.000	1	112.5173	0.094	3
486	852	979	0:SP3_SP2_SP3	C[3]	P[3]	Si	3:3:3:4:	3:4:3:	4:3:3:	Si[3]-3:P[3]-3:Si-3:C-4:	Si[3]-3:C[3]-4:Si-3:	C[3]-4:C[6a]-3:C[6a]-3:	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3)	P[3](Si[3]C[3]C[5])(C[3]Si[3]SiC)(SiC[6a]2)	Si(C[3]Si[3]P[3]C)(C[6a]C[6a]2)2	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3){2|N<3>}	P[3](Si[3]C[3]C[5])(C[3]Si[3]SiC)(SiC[6a]2){2|N<3>}	Si(C[3]Si[3]P[3]C)(C[6a]C[6a]2)2	99.7313	0.000	1	99.7313	0.000	1	99.7313	0.000	1	99.7313	0.000	1	99.7313	0.000	1	99.7313	0.000	1
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	3:3:3:2:	4:3:3:	4:3:3:	C[3]-3:N[6]-3:N[6]-3:N[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3])	N[6](C[3,6]C[3]N[3]N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]N[3]N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]N[3]N[6])(C[6a]C[6a]2)(C[6]C[6]O){4|C<4>,5|C<3>}	N[6](C[3,6]C[3]N[3]N[6])(C[6a]C[6a]2)(C[6]C[6]O){4|C<4>,5|C<3>}	112.9250	0.000	1	112.9250	0.000	1	112.9250	0.000	1	111.6555	3.223	2	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	3:3:3:2:	4:3:3:	4:3:3:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O){4|C<3>,5|C<4>}	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O){4|C<3>,5|C<4>}	110.3860	0.000	1	110.3860	0.000	1	110.3860	0.000	1	111.6555	3.223	2	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	3:3:3:3:	4:3:3:	4:3:3:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	111.1540	0.000	1	111.1540	0.000	1	111.1540	0.000	1	110.6797	0.629	3	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	3:3:3:3:	4:3:3:	4:3:3:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<3>,5|C<4>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<3>,5|C<4>}	109.7640	0.000	1	109.7640	0.000	1	110.4425	0.921	2	110.6797	0.629	3	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	3:3:3:3:	4:3:3:	4:3:3:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2{1|C<4>,2|O<1>,4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<3>,4|C<4>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<3>,4|C<4>}	111.1210	0.000	1	111.1210	0.000	1	110.4425	0.921	2	110.6797	0.629	3	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	3:3:4:4:	4:3:3:	4:3:3:	N[6]-3:N[6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]CH)2	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]CH)2{1|C<4>,2|O<1>,4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|C<2>,2|H<1>,4|C<3>,4|C<4>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|C<2>,2|H<1>,4|C<3>,4|C<4>}	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	4:3:3:2:	4:3:3:	4:3:3:	C[3]-4:N[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3])	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	112.9660	0.450	2	112.9660	0.202	2	112.9660	0.202	2	112.9660	0.202	2	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	4:3:3:4:	4:3:3:	4:3:3:	C[3]-4:N[6]-3:N[6]-3:C[3]-4:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){3|H<1>,4|C<4>,5|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){3|H<1>,4|C<4>,5|C<3>}	111.6990	0.000	1	111.6990	0.000	1	111.6990	0.000	1	111.6990	0.000	1	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	4:4:3:3:	4:3:3:	4:3:3:	C[3,5,6]-4:C[3,5,6]-4:N[6]-3:N[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3,5,6]C[3,5,6]C[5,5,6]H)2(N[6]C[6a]C[6])2	N[6](C[3,6]C[3,5,6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3,5,6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3,5,6]C[3,5,6]C[5,5,6]H)2(N[6]C[6a]C[6])2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	N[6](C[3,6]C[3,5,6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<3>,6|C<4>}	N[6](C[3,6]C[3,5,6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<3>,6|C<4>}	110.4440	0.055	2	110.4440	0.003	2	110.4440	0.003	2	110.9605	0.358	4	111.5732	1.482	13	111.5732	1.482	13
486	856	856	6:SP3_SP2_SP2	C[3,6]	N[6]	N[6]	4:4:3:3:	4:3:3:	4:3:3:	C[3]-4:C[3]-4:N[6]-3:N[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]C[3]H)2(N[6]C[6a]C[6])2	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]C[3]H)2(N[6]C[6a]C[6])2{1|C<4>,2|O<1>,8|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<4>,6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<4>,6|C<3>}	111.4770	0.064	2	111.4770	0.004	2	111.4770	0.004	2	110.9605	0.358	4	111.5732	1.482	13	111.5732	1.482	13
486	856	893	0:SP3_SP2_SP3	C[3,6]	N[6]	O	4:4:3:2:	4:2:3:	4:4:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3,6]-4:N[6]-2:C-3:	C[3,6]-4:Si-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O)	O(C[3,6]C[3,6]C[3]N[6])(SiC3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[3,6]C[3,6]C[3]N[6])(SiC3)	115.5150	0.000	1	115.5150	0.000	1	115.5150	0.000	1	115.5150	0.000	1	115.5150	0.000	1	115.5150	0.000	1
486	856	895	0:SP3_SP-NON_SP2	C[3,6]	N[6]	P[3]	3:3:3:2:	4:3:3:	4:3:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O)	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O){4|C<3>,5|C<4>}	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C){4|C<3>}	119.4190	0.260	2	119.4190	0.068	2	119.4190	0.068	2	119.4190	0.068	2	119.4190	0.068	2	119.4190	0.068	2
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:2:	4:3:3:	4:2:4:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:P[3]-2:C-4:	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	N[6](C[3,6]C[3]N[6]P[3])(C[6a]C[6a]2)(C[6]C[6]O){4|C<3>,5|C<4>}	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3){4|C<3>}	120.8085	0.333	2	120.8085	0.111	2	120.8085	0.111	2	120.8085	0.111	2	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:2:	4:3:3:	4:3:2:	C[3]-3:N[6]-3:N[6]-3:N[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3])	N[6](C[3,6]C[3]N[3]N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]N[3]N[6])(C[6a]C[6a]2)(C[6]C[6]O){4|C<4>,5|C<3>}	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,6|C<3>}	121.8630	1.888	2	121.8630	3.564	2	121.8630	3.564	2	121.8630	3.564	2	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:3:	4:3:3:	4:3:1:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:H-1:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H){6|C<3>}	119.0840	0.700	2	119.0840	0.490	2	119.0840	0.490	2	120.4424	1.197	8	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:3:	4:3:3:	4:3:1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:H-1:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<3>,5|C<4>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	121.5900	0.296	2	121.5900	0.087	2	120.8952	0.594	6	120.4424	1.197	8	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:3:	4:3:3:	4:3:1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:H-1:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2{1|C<4>,2|O<1>,4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<3>,4|C<4>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H){4|C<3>}	120.5478	0.691	4	120.5478	0.478	4	120.8952	0.594	6	120.4424	1.197	8	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:3:	4:3:3:	4:3:3:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	121.7900	1.847	2	121.7900	3.411	2	121.7900	3.411	2	121.7900	3.411	2	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:3:3:	4:3:3:	4:3:4:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:C[6]-4:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<3>,5|C<4>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	120.5185	1.061	2	120.5185	1.127	2	120.5185	1.127	2	120.5185	1.127	2	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:4:3:	4:3:3:	4:3:3:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	N[6](C[3,6]C[3]2C[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[6](C[3,6]C[3]2C[6])(C[6a]C[6a]2)(C[6]C[6]O){3|C<3>,8|C<4>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	119.2610	0.000	1	119.2610	0.000	1	119.2610	0.000	1	119.2610	0.000	1	120.6067	1.804	18	120.6067	1.804	18
486	856	902	0:SP3_SP2_SP2	C[3,6]	N[6]	C[3]	3:3:4:3:	4:3:3:	4:3:4:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-3:C-4:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	N[6](C[3,6]C[3]2C[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[6](C[3,6]C[3]2C[6])(C[6a]C[6a]2)(C[6]C[6]O){3|C<3>,8|C<4>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	120.6067	1.804	18	120.6067	1.804	18
486	856	930	0:SP3_SP2_SP2	C[3,6]	N[6]	C	4:4:3:3:	3:4:4:	4:2:1:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[6,6a]-3:C[3,6]-4:S-4:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO)	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1
486	856	951	0:SP3_SP-NON_SP2	C[3,6]	N[6]	H	4:3:4:1:	4:3:4:	4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC){1|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	115.4535	0.050	2	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3,6]	N[6]	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H)	N[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]O)(H)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H){1|O<1>,4|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	115.4535	0.050	2	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	3:4:4:1:	3:3:4:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[5,6]-3:C[6,6]-3:C[3]-4:	C[3]-4:	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H)	N[6](C[5,6]C[5,6a]C[5,6])(C[6,6]C[6,6]C[6])(C[3]C[3]2H)	H(C[3]C[3]2N[6])	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6,6]C[6,6]C[6])(C[3]C[3]2H){2|C<4>,4|C<3>,6|H<1>}	H(C[3]C[3]2N[6])	116.5750	0.000	2	116.5750	0.000	2	116.5750	0.000	2	116.2138	0.379	6	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	3:4:4:1:	3:3:4:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6]-3:C[6,6]-3:C[3]-4:	C[3]-4:	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H)	N[6](C[6,6]C[6,6]C[6])2(C[3]C[3]2H)	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H){2|C<3>,2|C<4>}	N[6](C[6,6]C[6,6]C[6])2(C[3]C[3]2H){2|C<3>,3|C<4>,8|H<1>}	H(C[3]C[3]2N[6])	116.6040	0.016	2	116.6040	0.000	2	116.6040	0.000	2	116.2138	0.379	6	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	3:4:4:1:	3:3:4:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6a]-3:C[6]-3:C[3]-4:	C[3]-4:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[3]C[3]2H)	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[3]C[3]2H){4|C<3>,5|H<1>}	H(C[3]C[3]2N[6])	115.4625	0.446	2	115.4625	0.199	2	115.4625	0.199	2	116.2138	0.379	6	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	3:4:4:1:	3:4:3:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6a]-3:C[3]-4:C[6]-3:	C[3]-4:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H)	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H){1|F<1>,4|C<3>,4|H<1>}	H(C[3]C[3]2N[6])	116.3440	0.293	2	115.8766	0.244	11	115.8766	0.244	11	115.8766	0.244	11	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	3:4:4:1:	3:4:3:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6a]-3:C[3]-4:C[6]-3:	C[3]-4:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H)	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H){4|C<3>,5|H<1>}	H(C[3]C[3]2N[6])	115.7728	0.477	9	115.8766	0.244	11	115.8766	0.244	11	115.8766	0.244	11	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	3:4:4:1:	3:4:4:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[6,6a]-3:C[6,6]-4:C[3]-4:	C[3]-4:	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H)	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]N[6]2)(C[3]C[3]2H)	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>,2|N<3>}	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>}	H(C[3]C[3]2N[6])	115.8700	0.000	1	115.8700	0.000	1	115.8700	0.000	1	115.8700	0.000	1	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	4:4:3:1:	4:3:3:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	N[6](C[3]C[3]2H)(C[6]C[6]C)2	H(C[3]C[3]2N[6])	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|C<4>,3|C<3>}	N[6](C[3]C[3]2H)(C[6]C[6]C)2{1|C<3>,1|O<2>,5|H<1>}	H(C[3]C[3]2N[6])	115.8350	0.187	3	115.8350	0.035	3	115.8350	0.035	3	115.8350	0.035	3	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP2	C[3]	N[6]	H	4:4:3:1:	4:4:3:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[6]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	N[6](C[6]C[6,6a]HH)(C[3]C[3]2H)(C[6]N[6]C)	H(C[3]C[3]2N[6])	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|N<3>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[3]C[3]2H)(C[6]N[6]C){2|C<3>,5|H<1>}	H(C[3]C[3]2N[6])	115.1060	0.000	1	115.1060	0.000	1	115.1060	0.000	1	115.1060	0.000	1	115.9276	0.268	22	115.8881	0.265	24
486	856	951	0:SP3_SP-NON_SP3	C[3,6]	N[6]	H	4:3:4:1:	4:3:4:	4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC){1|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	117.1400	0.000	1	117.1400	0.000	1	117.1400	0.000	1	117.1400	0.000	1	117.1400	0.000	1	116.2970	1.441	6
486	856	951	0:SP3_SP-NON_SP3	C[3]	N[6]	H	4:4:3:1:	4:4:4:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	N[6](C[3]C[3]2H)(C[6]N[6]HH)2	H(C[3]C[3]2N[6])	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){2|N<3>,4|H<1>}	N[6](C[3]C[3]2H)(C[6]N[6]HH)2{3|C<4>,4|H<1>}	H(C[3]C[3]2N[6])	116.7880	0.471	3	116.7880	0.222	3	116.1284	1.588	5	116.1284	1.588	5	116.1284	1.588	5	116.2970	1.441	6
486	856	951	0:SP3_SP-NON_SP3	C[3]	N[6]	H	4:4:3:1:	4:4:4:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	N[6](C[3]C[3]2H)(C[6]C[6]HH)2	H(C[3]C[3]2N[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|O<2>,3|C<3>,5|H<1>}	H(C[3]C[3]2N[6])	113.9890	0.000	1	113.9890	0.000	1	116.1284	1.588	5	116.1284	1.588	5	116.1284	1.588	5	116.2970	1.441	6
486	856	951	0:SP3_SP-NON_SP3	C[3]	N[6]	H	4:4:3:1:	4:4:4:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	N[6](C[3]C[3]2H)(C[6]C[6]HH)2	H(C[3]C[3]2N[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|C<3>,1|O<2>,7|H<1>}	H(C[3]C[3]2N[6])	116.2890	0.000	1	116.2890	0.000	1	116.1284	1.588	5	116.1284	1.588	5	116.1284	1.588	5	116.2970	1.441	6
486	856	962	0:SP3_SP2_SP3	C[3,6,6]	N[6,6]	O[3]	4:3:2:3:	4:3:3:	4:4:	C[3,6]-4:N[6,6]-3:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6,6a]-3:C[6]-3:	C[3,6,6]-4:C[3,6]-4:	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O)	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	O[3](C[3,6,6]C[3,6]N[6,6]C[6])(C[3,6]C[3,6,6]C[6a]C[6])	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O[3](C[3,6,6]C[3,6]N[6,6]C[6])(C[3,6]C[3,6,6]C[6a]C[6]){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	113.8917	0.231	3	113.8917	0.053	3	113.8917	0.053	3	113.8917	0.053	3	113.8917	0.053	3	114.7887	0.850	11
486	856	962	0:SP3_SP2_SP3	C[3,6]	N[6]	O[3]	4:3:2:3:	4:3:4:	4:4:	C[3,6]-4:C[6a]-3:O[3]-2:N[6]-3:	C[3,6]-4:C[6]-3:S-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,6])(N[6]C[6]S)	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO)	O[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,6])(N[6]C[6]S){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	115.1251	0.724	8	114.7887	0.850	11
486	856	962	0:SP3_SP2_SP3	C[3,6]	N[6]	O[3]	4:3:3:2:	4:3:3:	4:4:	C[3]-4:N[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3]-4:C[3,6]-4:	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3])	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O)	O[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	O[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2){6|C<3>}	115.4210	1.168	4	115.4210	1.364	4	115.4210	1.364	4	115.4210	1.364	4	115.1251	0.724	8	114.7887	0.850	11
486	856	962	0:SP3_SP2_SP3	C[3,6]	N[6]	O[3]	4:3:3:2:	4:3:4:	4:4:	C[3]-4:C[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3]-4:	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3])	N[6](C[3,6]C[3]C[6]O[3])(C[6]C[3,6]O)(CH3)	O[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3]){1|O<1>,2|C<3>,2|C<4>}	N[6](C[3,6]C[3]C[6]O[3])(C[6]C[3,6]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	O[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	114.7790	0.351	3	114.7790	0.123	3	114.7790	0.123	3	114.7790	0.123	3	115.1251	0.724	8	114.7887	0.850	11
486	862	899	0:SP3_SP-NON_SPD8	C[3,3,5]	I[5x3,4]	C	4:4:8:1:	4:4:4:4:4:2:2:1:	4:	C[3,3,5]-4:C[3,3,5]-4:I[5x3,4]-8:C-1:	C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:I[4]-2:I[4]-2:I-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C)	I[5x3,4](C[3,3,5]C[3,3,5]2C)5(I[4]I[5x3,4])2(I)	C(C[3,3,5]C[3,3,5]2I[5x3,4])	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C){1|I<8>,2|C<1>}	I[5x3,4](C[3,3,5]C[3,3,5]2C)5(I[4]I[5x3,4])2(I){1|I<1>,5|C<4>}	C(C[3,3,5]C[3,3,5]2I[5x3,4])	127.6114	2.291	5	127.6114	5.249	5	127.6114	5.249	5	127.6114	5.249	5	127.6114	5.249	5	127.6114	5.249	5
486	863	902	0:SP3_SP2_SP2	C[3,3]	O	C[3,3]	3:4:2:1:	4:	4:4:2:	C[3,3]-3:O[3,3]-4:C[3]-2:O-1:	C[3,3]-4:	C[3,3]-4:O[3,3]-4:C[3]-2:	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O)	O(C[3,3]C[3,3]O[3,3]C[3])	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O){1|C<2>,1|O<1>}	O(C[3,3]C[3,3]O[3,3]C[3])	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3]){1|C<2>,1|O<1>}	168.6410	0.000	1	168.6410	0.000	1	168.6410	0.000	1	168.6410	0.000	1	168.6410	0.000	1	168.6410	0.000	1
486	863	920	0:SP3_SP2_SP3	C[3,3]	O	O[3,3]	3:4:2:1:	4:	4:4:3:3:	C[3,3]-3:O[3,3]-4:C[3]-2:O-1:	C[3,3]-4:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O)	O(C[3,3]C[3,3]O[3,3]C[3])	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O){1|C<2>,1|O<1>}	O(C[3,3]C[3,3]O[3,3]C[3])	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	120.8610	0.000	1	120.8610	0.000	1	120.8610	0.000	1	120.8610	0.000	1	120.8610	0.000	1	120.8610	0.000	1
486	863	962	0:SP3_SP2_SP3	C[3,3]	O	O[3]	6:3:2:1:	4:	6:4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:O-1:	C[3,3]-4:	Nb[3,3,6]-6:C[3,3]-4:	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(O)	O(C[3,3]Nb[3,3,6]N[3]O[3])	O[3](Nb[3,3,6]C[3,3]N[3]N[6]2N)(C[3,3]Nb[3,3,6]N[3]O)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(O){4|C<3>}	O(C[3,3]Nb[3,3,6]N[3]O[3])	O[3](Nb[3,3,6]C[3,3]N[3]N[6]2N)(C[3,3]Nb[3,3,6]N[3]O){1|C<4>,4|C<3>}	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1
486	863	968	0:SP3_SP-NON_SP2	C[3,3]	O	H[3]	6:3:2:1:	4:	6:4:	C[3,3]-6:N[3]-3:H[3]-2:O-1:	C[3,3]-4:	C[3,3]-6:C[3,3]-4:	C[3,3](C[3,3]H[3]N[3]H3)(N[3]C[3,3]C)(H[3]C[3,3])(O)	O(C[3,3]C[3,3]H[3]N[3])	H[3](C[3,3]C[3,3]N[3]H3)(C[3,3]C[3,3]N[3]O)	C[3,3](C[3,3]H[3]N[3]H3)(N[3]C[3,3]C)(H[3]C[3,3])(O)	O(C[3,3]C[3,3]H[3]N[3])	H[3](C[3,3]C[3,3]N[3]H3)(C[3,3]C[3,3]N[3]O)	116.4120	0.000	1	116.4120	0.000	1	116.4120	0.000	1	116.4120	0.000	1	116.4120	0.000	1	116.4120	0.000	1
486	865	951	0:SP3_SP-NON_SP3	C[3]	P[3]	H	4:3:4:1:	4:3:4:4:	4:	P[3]-4:P[3]-3:C-4:H-1:	C[3]-4:P[3]-3:C-4:C-4:	C[3]-4:	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	P[3](C[3]P[3]CH)(P[3]C[3]C)(CCHH)(CC3)	H(C[3]P[3]2C)	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	P[3](C[3]P[3]CH)(P[3]C[3]C)(CCHH)(CC3)	H(C[3]P[3]2C)	104.9020	0.000	1	104.9020	0.000	1	104.9020	0.000	1	104.9020	0.000	1	111.7797	35.513	3	111.7797	35.513	3
486	865	951	0:SP3_SP-NON_SP3	C[3]	P[3]	H	4:4:4:1:	3:3:4:4:	4:	P[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2	H(C[3]C[3]P[3]C)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2{4|C<3>,4|C<4>}	H(C[3]C[3]P[3]C)	115.0280	0.000	1	115.0280	0.000	1	115.2185	0.073	2	115.2185	0.073	2	111.7797	35.513	3	111.7797	35.513	3
486	865	951	0:SP3_SP-NON_SP3	C[3]	P[3]	H	4:4:4:1:	3:3:4:4:	4:	P[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2	H(C[3]C[3]P[3]C)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2{4|C<3>,4|C<4>}	H(C[3]C[3]P[3]C)	115.4090	0.000	1	115.4090	0.000	1	115.2185	0.073	2	115.2185	0.073	2	111.7797	35.513	3	111.7797	35.513	3
486	869	979	0:SP3_SP2_SP2	C[3]	Si[3]	Si	3:3:3:4:	4:3:3:	4:3:3:	Si[3]-3:P[3]-3:Si-3:C-4:	C[3]-4:P[3]-3:C[5]-3:	C[3]-4:C[6a]-3:C[6a]-3:	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3)	Si[3](C[3]P[3]SiC)(P[3]C[3]Si)(C[5]N[5]2)	Si(C[3]Si[3]P[3]C)(C[6a]C[6a]2)2	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3){2|N<3>}	Si[3](C[3]P[3]SiC)(P[3]C[3]Si)(C[5]N[5]2){2|C<3>,2|C<4>}	Si(C[3]Si[3]P[3]C)(C[6a]C[6a]2)2	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1
486	872	872	3:SP3_SP3_SP3	C[3]	Si[3,3]	Si[3,3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	Si[3,3]-4:Si[3,3]-4:H-1:H-1:	Si[3,3]-4:Si[3]-4:C[3]-4:Si-4:	Si[3,3]-4:Si[3]-4:C[3]-4:Si-4:	C[3](Si[3,3]Si[3,3]Si[3]Si)2(H)2	Si[3,3](Si[3,3]Si[3]C[3]Si)(Si[3]Si[3,3]Si2)(C[3]Si[3,3]HH)(SiC3)	Si[3,3](Si[3,3]Si[3]C[3]Si)(Si[3]Si[3,3]Si2)(C[3]Si[3,3]HH)(SiC3)	C[3](Si[3,3]Si[3,3]Si[3]Si)2(H)2{2|Si<4>}	Si[3,3](Si[3,3]Si[3]C[3]Si)(Si[3]Si[3,3]Si2)(C[3]Si[3,3]HH)(SiC3)	Si[3,3](Si[3,3]Si[3]C[3]Si)(Si[3]Si[3,3]Si2)(C[3]Si[3,3]HH)(SiC3)	72.8494	0.275	2	72.8494	0.076	2	72.8494	0.076	2	72.8494	0.076	2	72.8494	0.076	2	72.0592	1.911	3
486	872	872	3:SP3_SP3_SP3	C[3]	Si[3]	Si[3]	4:4:4:4:	4:4:4:4:	4:4:4:4:	Si[3]-4:Si[3]-4:Si-4:Si-4:	C[3]-4:Si[3]-4:Si-4:C-4:	C[3]-4:Si[3]-4:C-4:C-4:	C[3](Si[3]Si[3]SiC)(Si[3]Si[3]CC)(SiC3)2	Si[3](C[3]Si[3]Si2)(Si[3]C[3]CC)(SiLiSiH)(CH3)	Si[3](C[3]Si[3]Si2)(Si[3]C[3]SiC)(CSi2H)(CCCH)	C[3](Si[3]Si[3]SiC)(Si[3]Si[3]CC)(SiC3)2	Si[3](C[3]Si[3]Si2)(Si[3]C[3]CC)(SiLiSiH)(CH3)	Si[3](C[3]Si[3]Si2)(Si[3]C[3]SiC)(CSi2H)(CCCH)	70.4790	0.000	1	70.4790	0.000	1	70.4790	0.000	1	70.4790	0.000	1	70.4790	0.000	1	72.0592	1.911	3
486	872	880	0:SP3_SP3_SP3	C[3,5]	Si[3,5]	Si	3:4:4:4:	3:4:4:4:	4:3:4:1:	N[3,5]-3:Si[3,5]-4:C[5]-4:Si-4:	N[3,5]-3:C[3,5]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[6a]-3:C-4:H-1:	C[3,5](N[3,5]C[5,6a]Si[3,5])(Si[3,5]N[3,5]C[5]2)(C[5]C[5,6a]HH)(SiC[6a]CH)	Si[3,5](N[3,5]C[5,6a]C[3,5])(C[3,5]N[3,5]C[5]Si)(C[5]C[5]Si2)2	Si(C[3,5]Si[3,5]N[3,5]C[5])(C[6a]C[6a,6a]2)(CC3)(H)	C[3,5](N[3,5]C[5,6a]Si[3,5])(Si[3,5]N[3,5]C[5]2)(C[5]C[5,6a]HH)(SiC[6a]CH){4|Si<4>,2|C<3>,2|C<4>}	Si[3,5](N[3,5]C[5,6a]C[3,5])(C[3,5]N[3,5]C[5]Si)(C[5]C[5]Si2)2{2|C<3>,6|H<1>}	Si(C[3,5]Si[3,5]N[3,5]C[5])(C[6a]C[6a,6a]2)(CC3)(H)	124.7330	0.587	2	124.7330	0.344	2	124.7330	0.344	2	124.7330	0.344	2	124.7330	0.344	2	122.6986	89.690	7
486	872	880	0:SP3_SP3_SP3	C[3]	Si[3]	Si	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	Si(C[3]Si[3]C[3]H)4	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	Si(C[3]Si[3]C[3]H)4	139.4470	0.000	1	139.4470	0.000	1	139.4470	0.000	1	139.4470	0.000	1	121.8848	131.552	5	122.6986	89.690	7
486	872	880	0:SP3_SP3_SP3	C[3]	Si[3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	Si[3]-4:Si[3]-4:Si-4:Si-4:	C[3]-4:Si[3]-4:C-4:C-4:	C[3]-4:C-4:C-4:C-4:	C[3](Si[3]Si[3]SiC)(Si[3]Si[3]CC)(SiC3)2	Si[3](C[3]Si[3]Si2)(Si[3]C[3]SiC)(CSi2H)(CCCH)	Si(C[3]Si[3]2Si)(CH3)3	C[3](Si[3]Si[3]SiC)(Si[3]Si[3]CC)(SiC3)2	Si[3](C[3]Si[3]Si2)(Si[3]C[3]SiC)(CSi2H)(CCCH)	Si(C[3]Si[3]2Si)(CH3)3	121.5900	8.219	2	121.5900	67.559	2	121.5900	67.559	2	117.4943	46.890	4	121.8848	131.552	5	122.6986	89.690	7
486	872	880	0:SP3_SP3_SP3	C[3]	Si[3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	Si[3]-4:Si[3]-4:Si-4:Si-4:	C[3]-4:Si[3]-4:Si-4:C-4:	C[3]-4:C-4:C-4:C-4:	C[3](Si[3]Si[3]SiC)(Si[3]Si[3]CC)(SiC3)2	Si[3](C[3]Si[3]Si2)(Si[3]C[3]CC)(SiLiSiH)(CH3)	Si(C[3]Si[3]2Si)(CH3)3	C[3](Si[3]Si[3]SiC)(Si[3]Si[3]CC)(SiC3)2	Si[3](C[3]Si[3]Si2)(Si[3]C[3]CC)(SiLiSiH)(CH3)	Si(C[3]Si[3]2Si)(CH3)3	113.3985	2.452	2	113.3985	6.010	2	113.3985	6.010	2	117.4943	46.890	4	121.8848	131.552	5	122.6986	89.690	7
486	872	930	0:SP3_SP2_SP3	C[3]	Si[3,5]	C	4:4:3:1:	4:4:4:4:	4:3:1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:C-3:H-1:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2{4|H<1>}	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	131.5400	0.000	1	131.5400	0.000	1	131.5400	0.000	1	128.4890	18.617	2	128.4890	18.617	2	128.4890	18.617	2
486	872	930	0:SP3_SP2_SP3	C[3]	Si[3,5]	C	4:4:3:1:	4:4:4:4:	4:3:1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:C[6]-3:H-1:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2{4|H<1>}	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	125.4380	0.000	1	125.4380	0.000	1	125.4380	0.000	1	128.4890	18.617	2	128.4890	18.617	2	128.4890	18.617	2
486	872	951	0:SP3_SP-NON_SP3	C[3,6]	Si[3,5]	H	4:3:4:1:	4:3:4:4:	4:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	C[3,6]-4:N[3,6]-3:C[5]-4:C[5]-4:	C[3,6]-4:	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2	H(C[3,6]Si[3,5]C[3,6]N[3,6])	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2{1|Si<4>,1|N<3>,2|C<3>,5|H<1>}	H(C[3,6]Si[3,5]C[3,6]N[3,6])	115.3195	0.139	2	115.3195	0.019	2	115.3195	0.019	2	115.3195	0.019	2	115.3195	0.019	2	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3,3]	H	4:4:1:1:	4:4:4:4:	4:	Si[3,3]-4:Si[3,3]-4:H-1:H-1:	Si[3,3]-4:Si[3]-4:C[3]-4:Si-4:	C[3]-4:	C[3](Si[3,3]Si[3,3]Si[3]Si)2(H)2	Si[3,3](Si[3,3]Si[3]C[3]Si)(Si[3]Si[3,3]Si2)(C[3]Si[3,3]HH)(SiC3)	H(C[3]Si[3,3]2H)	C[3](Si[3,3]Si[3,3]Si[3]Si)2(H)2{2|Si<4>}	Si[3,3](Si[3,3]Si[3]C[3]Si)(Si[3]Si[3,3]Si2)(C[3]Si[3,3]HH)(SiC3)	H(C[3]Si[3,3]2H)	116.2788	0.025	4	116.2788	0.001	4	116.2788	0.001	4	116.2788	0.001	4	116.2788	0.001	4	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3,5]	H	4:3:3:1:	4:3:4:4:	4:	Si[3,5]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[5]-4:C[5]-4:	C[3]-4:	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H)	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2	H(C[3]Si[3,5]C[6a]N[3])	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2{4|C<3>,4|H<1>}	H(C[3]Si[3,5]C[6a]N[3])	112.7670	0.315	2	112.7670	0.099	2	112.7670	0.099	2	112.7670	0.099	2	111.6467	1.927	4	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3,5]	H	4:4:3:1:	4:4:4:4:	4:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2	H(C[3]Si[3,5]C[3]C)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2{4|H<1>}	H(C[3]Si[3,5]C[3]C)	109.9510	0.000	1	109.9510	0.000	1	110.5265	0.662	2	110.5265	0.662	2	111.6467	1.927	4	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3,5]	H	4:4:3:1:	4:4:4:4:	4:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2	H(C[3]Si[3,5]C[3]C)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2{4|H<1>}	H(C[3]Si[3,5]C[3]C)	111.1020	0.000	1	111.1020	0.000	1	110.5265	0.662	2	110.5265	0.662	2	111.6467	1.927	4	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:C-4:	C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(CCHH)	H(C[3]Si[3]C[3]H)	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(CCHH)	H(C[3]Si[3]C[3]H)	117.3140	0.040	4	117.3140	0.002	4	117.3140	0.002	4	117.2570	0.005	8	116.8443	6.386	17	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3]	H	4:4:1:1:	4:4:3:4:	4:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:Si-4:	C[3]-4:	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(SiSi3)	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(SiSi3)	H(C[3]Si[3]C[3]H)	117.2000	0.031	4	117.2000	0.001	4	117.2000	0.001	4	117.2570	0.005	8	116.8443	6.386	17	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	H(C[3]Si[3]C[3]H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	H(C[3]Si[3]C[3]H)	117.1740	0.034	2	117.1740	0.001	2	117.1740	0.001	2	117.6230	0.726	8	116.8443	6.386	17	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3]	H	4:4:1:1:	4:4:4:4:	4:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:Si-4:	C[3]-4:	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(C[5]C[5]2C)(SiSi3)	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2{1|C<4>,2|C<3>}	Si[3](C[3]C[3]HH)2(C[5]C[5]2C)(SiSi3){2|C<3>,2|C<4>}	H(C[3]Si[3]C[3]H)	118.9800	0.416	2	118.9800	0.173	2	118.9800	0.173	2	117.6230	0.726	8	116.8443	6.386	17	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3]	H	4:4:1:1:	4:4:4:4:	4:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Si-4:Si-4:	C[3]-4:	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(SiSi3)(SiC3)	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(SiSi3)(SiC3)	H(C[3]Si[3]C[3]H)	117.1690	0.015	4	117.1690	0.000	4	117.1690	0.000	4	117.6230	0.726	8	116.8443	6.386	17	115.8776	7.567	27
486	872	951	0:SP3_SP-NON_SP3	C[3]	Si[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	H(C[3]Si[3]C[3]Si)	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	H(C[3]Si[3]C[3]Si)	107.3130	0.000	1	107.3130	0.000	1	107.3130	0.000	1	107.3130	0.000	1	116.8443	6.386	17	115.8776	7.567	27
486	872	962	3:SP3_SP3_SP3	C[3,6,6]	Si[3,5]	O[3]	4:4:4:2:	4:2:4:4:	4:4:	Si[3,5]-4:C[3x6]-4:C[3x6]-4:O[3]-2:	C[3,6,6]-4:O[3]-2:C[5]-4:C[5]-4:	C[3,6,6]-4:Si[3,5]-4:	C[3,6,6](Si[3,5]C[5]2O[3])(C[3x6]C[6,6]2H)2(O[3]Si[3,5])	Si[3,5](C[3,6,6]C[3x6]2O[3])(O[3]C[3,6,6])(C[5]C[5]Si2)2	O[3](C[3,6,6]Si[3,5]C[3x6]2)(Si[3,5]C[3,6,6]C[5]2)	C[3,6,6](Si[3,5]C[5]2O[3])(C[3x6]C[6,6]2H)2(O[3]Si[3,5]){4|Si<4>,4|C<4>,8|H<1>}	Si[3,5](C[3,6,6]C[3x6]2O[3])(O[3]C[3,6,6])(C[5]C[5]Si2)2{4|C<4>,6|H<1>}	O[3](C[3,6,6]Si[3,5]C[3x6]2)(Si[3,5]C[3,6,6]C[5]2){4|Si<4>,2|H<1>,6|C<4>}	58.2565	0.000	1	58.2565	0.000	1	58.2565	0.000	1	58.2565	0.000	1	58.2565	0.000	1	58.2565	0.000	1
486	880	902	0:SP3_SP2_SP3	C[3]	Si	C[3]	3:3:2:4:	4:4:4:4:	4:3:2:	C[3]-3:C[6a]-3:N[3]-2:Si-4:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[6a]-3:N[3]-2:	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3)	Si(C[3]C[6a]C[3]N[3])(CC3)(CH3)2	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3){2|H<1>,4|C<3>}	Si(C[3]C[6a]C[3]N[3])(CC3)(CH3)2	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:2:4:1:	4:4:4:4:	4:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	Si(C[3]C[3]O[3]H)(CC3)(CH3)2	H(C[3]C[3]O[3]Si)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	Si(C[3]C[3]O[3]H)(CC3)(CH3)2	H(C[3]C[3]O[3]Si)	115.5000	0.000	1	115.5000	0.000	1	115.5000	0.000	1	115.5000	0.000	1	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H)	Si(C[3]C[3,5]2H)(CH3)3	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H){1|O<2>,3|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	H(C[3]C[3,5]2Si)	113.5340	0.000	1	113.5340	0.000	1	115.5763	3.474	3	112.9508	12.573	6	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	Si(C[3]C[3,5]2H)(CH3)3	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	H(C[3]C[3,5]2Si)	117.1850	0.000	1	116.5975	0.690	2	115.5763	3.474	3	112.9508	12.573	6	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	Si(C[3]C[3,5]2H)(CH3)3	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	H(C[3]C[3,5]2Si)	116.0100	0.000	1	116.5975	0.690	2	115.5763	3.474	3	112.9508	12.573	6	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	Si(C[3]C[3]2H)(CC3)(CH3)2	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	Si(C[3]C[3]2H)(CC3)(CH3)2	H(C[3]C[3]2Si)	111.0190	0.000	1	111.0190	0.000	1	111.8140	1.264	2	112.9508	12.573	6	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	Si(C[3]C[3]2H)(CC3)(CH3)2	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	Si(C[3]C[3]2H)(CC3)(CH3)2	H(C[3]C[3]2Si)	112.6090	0.000	1	112.6090	0.000	1	111.8140	1.264	2	112.9508	12.573	6	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si(C[3]Si[3]C[3]H)4	H(C[3]Si[3]C[3]Si)	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si(C[3]Si[3]C[3]H)4	H(C[3]Si[3]C[3]Si)	107.3480	0.000	1	107.3480	0.000	1	107.3480	0.000	1	112.9508	12.573	6	111.5463	34.802	8	111.5463	34.802	8
486	880	951	0:SP3_SP-NON_SP3	C[3]	Si	H	7:2:4:1:	4:4:4:4:	4:	Nb[3,5,5]-7:H[3]-2:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:	C[3](Nb[3,5,5]C[5,6a]2H[3]N[5]2N)(H[3]Nb[3,5,5])(SiC3)(H)	Si(C[3]Nb[3,5,5]H[3]H)(CH3)3	H(C[3]Nb[3,5,5]H[3]Si)	C[3](Nb[3,5,5]C[5,6a]2H[3]N[5]2N)(H[3]Nb[3,5,5])(SiC3)(H){8|C<3>}	Si(C[3]Nb[3,5,5]H[3]H)(CH3)3	H(C[3]Nb[3,5,5]H[3]Si)	99.1656	0.000	1	99.1656	0.000	1	99.1656	0.000	1	99.1656	0.000	1	111.5463	34.802	8	111.5463	34.802	8
486	880	962	0:SP3_SP3_SP3	C[3]	Si	O[3]	4:2:4:1:	4:4:4:4:	4:4:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	Si(C[3]C[3]O[3]H)(CC3)(CH3)2	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	Si(C[3]C[3]O[3]H)(CC3)(CH3)2	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1
486	880	968	0:SP3_SP-NON_SP3	C[3]	Si	H[3]	7:2:4:1:	4:4:4:4:	7:4:	Nb[3,5,5]-7:H[3]-2:Si-4:H-1:	C[3]-4:C-4:C-4:C-4:	Nb[3,5,5]-7:C[3]-4:	C[3](Nb[3,5,5]C[5,6a]2H[3]N[5]2N)(H[3]Nb[3,5,5])(SiC3)(H)	Si(C[3]Nb[3,5,5]H[3]H)(CH3)3	H[3](Nb[3,5,5]C[5,6a]2C[3]N[5]2N)(C[3]Nb[3,5,5]SiH)	C[3](Nb[3,5,5]C[5,6a]2H[3]N[5]2N)(H[3]Nb[3,5,5])(SiC3)(H){8|C<3>}	Si(C[3]Nb[3,5,5]H[3]H)(CH3)3	H[3](Nb[3,5,5]C[5,6a]2C[3]N[5]2N)(C[3]Nb[3,5,5]SiH)	122.6870	0.000	1	122.6870	0.000	1	122.6870	0.000	1	122.6870	0.000	1	122.6870	0.000	1	122.6870	0.000	1
486	881	951	0:SP3_SP-NON_SPD5	C[3]	Si[3,4]	H	5:3:3:1:	4:3:3:3:3:	4:	Si[3,4]-5:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:N[4]-3:N[4]-3:N-3:	C[3]-4:	C[3](Si[3,4]N[3]N[4]2N)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H)	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(NC[6a]2)	H(C[3]Si[3,4]C[6a]N[3])	C[3](Si[3,4]N[3]N[4]2N)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,5|C<3>}	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(NC[6a]2){5|C<3>}	H(C[3]Si[3,4]C[6a]N[3])	117.0510	0.000	1	117.0510	0.000	1	117.0510	0.000	1	117.0510	0.000	1	117.7405	0.951	2	117.7405	0.951	2
486	881	951	0:SP3_SP-NON_SPD5	C[3]	Si[3,4]	H	5:3:3:1:	4:3:3:3:4:	4:	Si[3,4]-5:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:N[4]-3:N[4]-3:C-4:	C[3]-4:	C[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H)	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(CC3)	H(C[3]Si[3,4]C[6a]N[3])	C[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,5|C<3>}	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(CC3){5|C<3>}	H(C[3]Si[3,4]C[6a]N[3])	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	117.7405	0.951	2	117.7405	0.951	2
486	881	962	3:SP3_SP3_SPD5	C[3,6,6]	Si[3,4]	O[3]	5:4:4:2:	4:2:3:3:1:	5:4:	Si[3,4]-5:C[3x6]-4:C[3x6]-4:O[3]-2:	C[3,6,6]-4:O[3]-2:N[4]-3:N[4]-3:Cl-1:	Si[3,4]-5:C[3,6,6]-4:	C[3,6,6](Si[3,4]N[4]2O[3]Cl)(C[3x6]C[6,6]2H)2(O[3]Si[3,4])	Si[3,4](C[3,6,6]C[3x6]2O[3])(O[3]C[3,6,6])(N[4]C[4]C)2(Cl)	O[3](Si[3,4]C[3,6,6]N[4]2Cl)(C[3,6,6]Si[3,4]C[3x6]2)	C[3,6,6](Si[3,4]N[4]2O[3]Cl)(C[3x6]C[6,6]2H)2(O[3]Si[3,4]){1|C<3>,4|C<4>,8|H<1>}	Si[3,4](C[3,6,6]C[3x6]2O[3])(O[3]C[3,6,6])(N[4]C[4]C)2(Cl){1|C<3>,2|H<1>,4|C<4>}	O[3](Si[3,4]C[3,6,6]N[4]2Cl)(C[3,6,6]Si[3,4]C[3x6]2){1|C<3>,2|H<1>,6|C<4>}	57.2171	0.000	1	57.2171	0.000	1	57.2171	0.000	1	57.2171	0.000	1	57.2171	0.000	1	57.2171	0.000	1
486	887	930	0:SP3_SP2_SP3	C[3]	S	C	4:2:3:3:	4:3:1:	4:2:1:	C[3]-4:O[3]-2:S-3:C-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	C(C[3]C[3]O[3]S)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	C(C[3]C[3]O[3]S)(OC)(O)	118.3905	2.613	2	118.3905	6.827	2	118.3905	6.827	2	118.3905	6.827	2	118.3905	6.827	2	118.3905	6.827	2
486	887	952	0:SP3_SP3_SP3	C[3]	S	S	4:4:2:3:	4:3:1:	4:3:1:1:	C[3]-4:S-4:O[3]-2:S-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[6a]-3:O-1:O-1:	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	117.7110	0.000	1	117.7110	0.000	1	117.7110	0.000	1	117.7110	0.000	1	117.7110	0.000	1	117.7110	0.000	1
486	887	962	0:SP3_SP3_SP3	C[3]	S	O[3]	4:2:3:3:	4:3:1:	4:4:	C[3]-4:O[3]-2:S-3:C-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CH)(C[3]C[3]CS)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CH)(C[3]C[3]CS)	111.1890	1.039	2	111.1890	1.080	2	111.1890	1.080	2	111.1890	1.080	2	112.3890	4.860	3	112.3890	4.860	3
486	887	962	0:SP3_SP3_SP3	C[3]	S	O[3]	4:4:2:3:	4:3:1:	4:4:	C[3]-4:S-4:O[3]-2:S-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CH)(C[3]C[3]SS)	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CH)(C[3]C[3]SS)	114.7890	0.000	1	114.7890	0.000	1	114.7890	0.000	1	114.7890	0.000	1	112.3890	4.860	3	112.3890	4.860	3
486	892	930	0:SP3_SP2_SP3	C[3]	N	C	2:2:4:3:	4:4:4:4:	4:4:1:	H[3]-2:O[3]-2:N-4:C-3:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C-4:H-1:	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	N(C[3]H[3]O[3]C)4	C(C[3]H[3]O[3]N)(CH3)(H)	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	N(C[3]H[3]O[3]C)4	C(C[3]H[3]O[3]N)(CH3)(H)	143.8770	0.000	1	143.8770	0.000	1	143.8770	0.000	1	143.8770	0.000	1	143.8770	0.000	1	143.8770	0.000	1
486	892	951	0:SP3_SP-NON_SP3	C[3]	N	H	4:4:4:1:	4:1:1:1:	4:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:H-1:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	N(C[3]C[3]2H)(H)3	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	N(C[3]C[3]2H)(H)3	H(C[3]C[3]2N)	117.0140	0.000	1	117.0140	0.000	1	116.1238	1.534	22	116.1238	1.534	22	116.1238	1.534	22	116.1238	1.534	22
486	892	951	0:SP3_SP-NON_SP3	C[3]	N	H	4:4:4:1:	4:1:1:1:	4:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:H-1:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NH3)(H)	N(C[3]C[3]2H)(H)3	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NH3)(H)	N(C[3]C[3]2H)(H)3	H(C[3]C[3]2N)	116.0814	1.253	21	116.0814	1.570	21	116.1238	1.534	22	116.1238	1.534	22	116.1238	1.534	22	116.1238	1.534	22
486	892	962	0:SP3_SP3_SP3	C[3]	N	O[3]	2:2:4:3:	4:4:4:4:	4:2:	H[3]-2:O[3]-2:N-4:C-3:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:H[3]-2:	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	N(C[3]H[3]O[3]C)4	O[3](C[3]H[3]CN)(H[3]C[3])	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	N(C[3]H[3]O[3]C)4	O[3](C[3]H[3]CN)(H[3]C[3])	137.4890	0.000	1	137.4890	0.000	1	137.4890	0.000	1	137.4890	0.000	1	137.4890	0.000	1	137.4890	0.000	1
486	892	968	0:SP3_SP-NON_SP3	C[3]	N	H[3]	2:2:4:3:	4:4:4:4:	4:2:	H[3]-2:O[3]-2:N-4:C-3:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:O[3]-2:	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	N(C[3]H[3]O[3]C)4	H[3](C[3]O[3]CN)(O[3]C[3])	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	N(C[3]H[3]O[3]C)4	H[3](C[3]O[3]CN)(O[3]C[3])	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1
486	893	893	0:SP3_SP3_SP3	C[3]	O	O	4:2:2:2:	4:4:	4:4:	C[3,6,6]-4:S[3]-2:O-2:O-2:	C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3,6,6]C[3x6]2S[3])(S[3]C[3,6,6])(OC)2	O(C[3]C[3,6,6]S[3]O)(CH3)	O(C[3]C[3,6,6]S[3]O)(CH3)	C[3](C[3,6,6]C[3x6]2S[3])(S[3]C[3,6,6])(OC)2{2|H<1>,4|C<4>}	O(C[3]C[3,6,6]S[3]O)(CH3)	O(C[3]C[3,6,6]S[3]O)(CH3)	113.1950	1.180	3	113.1950	1.393	3	113.1950	1.393	3	113.1950	1.393	3	114.9310	3.469	7	114.9310	3.469	7
486	893	893	0:SP3_SP3_SP3	C[3]	O	O	4:4:2:2:	4:4:	4:4:	C[3,5]-4:C[3]-4:O-2:O-2:	C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2	O(C[3]C[3,5]C[3]O)(CH3)	O(C[3]C[3,5]C[3]O)(CH3)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2{4|C<3>}	O(C[3]C[3,5]C[3]O)(CH3)	O(C[3]C[3,5]C[3]O)(CH3)	116.8175	0.384	2	116.8175	0.147	2	116.8175	0.147	2	116.2330	0.736	4	114.9310	3.469	7	114.9310	3.469	7
486	893	893	0:SP3_SP3_SP3	C[3]	O	O	4:4:2:2:	4:4:	4:4:	C[3,6,6]-4:C[3]-4:O-2:O-2:	C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]CC)(OC)2	O(C[3]C[3,6,6]C[3]O)(CH3)	O(C[3]C[3,6,6]C[3]O)(CH3)	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]CC)(OC)2{2|H<1>,4|C<4>}	O(C[3]C[3,6,6]C[3]O)(CH3)	O(C[3]C[3,6,6]C[3]O)(CH3)	116.2370	0.000	1	116.2370	0.000	1	116.2370	0.000	1	116.2330	0.736	4	114.9310	3.469	7	114.9310	3.469	7
486	893	893	0:SP3_SP3_SP3	C[3]	O	O	4:4:2:2:	4:4:	4:4:	C[3,6]-4:C[3,6]-4:O-2:O-2:	C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2	O(C[3]C[3,6]2O)(CH3)	O(C[3]C[3,6]2O)(CH3)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2{1|H<1>,2|C<3>,2|C<4>}	O(C[3]C[3,6]2O)(CH3)	O(C[3]C[3,6]2O)(CH3)	115.0600	0.000	1	115.0600	0.000	1	115.0600	0.000	1	116.2330	0.736	4	114.9310	3.469	7	114.9310	3.469	7
486	893	902	0:SP3_SP2_SP3	C[3]	O	C[3]	4:3:4:2:	4:4:	4:4:3:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	O(C[3]C[3]2C)(CH3)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	O(C[3]C[3]2C)(CH3)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	114.8860	0.000	1	114.8860	0.000	1	114.8860	0.000	1	114.8860	0.000	1	114.8860	0.000	1	114.8860	0.000	1
486	893	930	0:SP3_SP2_SP3	C[3]	O	C	2:2:3:2:	4:4:	4:4:3:	O[3]-2:O[3]-2:C-3:O-2:	C[3]-4:C-4:	C[3]-4:C-4:C-3:	C[3](O[3]O[3])2(CCC)(OC)	O(C[3]O[3]2C)(CH3)	C(C[3]O[3]2O)(CH3)(CCH)	C[3](O[3]O[3])2(CCC)(OC)	O(C[3]O[3]2C)(CH3)	C(C[3]O[3]2O)(CH3)(CCH)	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	114.3800	6.017	4	114.3800	6.017	4
486	893	930	0:SP3_SP2_SP3	C[3]	O	C	4:4:3:2:	4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)(OH)	O(C[3]C[3]2C)(H)	C(C[3]C[3]2O)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(OH)	O(C[3]C[3]2C)(H)	C(C[3]C[3]2O)(OH)(O)	115.6640	0.000	1	115.6640	0.000	1	115.6640	0.000	1	115.6640	0.000	1	114.3800	6.017	4	114.3800	6.017	4
486	893	930	0:SP3_SP2_SP3	C[3]	O	C	4:4:3:2:	4:1:	4:4:3:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:H-1:	C[3]-4:P-4:C-3:	C[3](C[3]C[3]HH)2(CCP)(OH)	O(C[3]C[3]2C)(H)	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	C[3](C[3]C[3]HH)2(CCP)(OH)	O(C[3]C[3]2C)(H)	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	114.3800	6.017	4	114.3800	6.017	4
486	893	930	0:SP3_SP2_SP3	C[3]	O	C	4:4:3:2:	4:3:	4:3:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:N-3:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(ON)	O(C[3]C[3]2C)(NCH)	C(C[3]C[3]2O)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(ON)	O(C[3]C[3]2C)(NCH)	C(C[3]C[3]2O)(NCH)(O)	117.1780	0.000	1	117.1780	0.000	1	117.1780	0.000	1	117.1780	0.000	1	114.3800	6.017	4	114.3800	6.017	4
486	893	951	0:SP3_SP-NON_SP2	C[3]	O	H	4:4:2:1:	3:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	O(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2O)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	O(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2O)	116.6620	0.000	1	116.6620	0.000	1	116.8823	0.145	3	116.8823	0.145	3	116.9056	0.574	8	116.9056	0.574	8
486	893	951	0:SP3_SP-NON_SP2	C[3]	O	H	4:4:2:1:	3:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	O(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	O(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2O)	116.9925	0.466	2	116.9925	0.217	2	116.8823	0.145	3	116.8823	0.145	3	116.9056	0.574	8	116.9056	0.574	8
486	893	951	0:SP3_SP-NON_SP2	C[3]	O	H	4:4:2:1:	4:3:	4:	C[3,5]-4:C[3]-4:O-2:H-1:	C[3]-4:C-3:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H)	O(C[3]C[3,5]C[3]H)(CCO)	H(C[3]C[3,5]C[3]O)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[3]C[3,5]C[3]H)(CCO)	H(C[3]C[3,5]C[3]O)	117.5720	0.072	2	117.5720	0.005	2	117.5720	0.005	2	116.9196	0.931	5	116.9056	0.574	8	116.9056	0.574	8
486	893	951	0:SP3_SP-NON_SP2	C[3]	O	H	4:4:2:1:	4:3:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H)	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	H(C[3]C[3,6]C[3]O)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	H(C[3]C[3,6]C[3]O)	117.5160	0.000	1	117.5160	0.000	1	117.0390	0.455	2	116.9196	0.931	5	116.9056	0.574	8	116.9056	0.574	8
486	893	951	0:SP3_SP-NON_SP2	C[3]	O	H	4:4:2:1:	4:3:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H)	O(C[3]C[3,6]C[3]H)(CC[6a]O)	H(C[3]C[3,6]C[3]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[3]C[3,6]C[3]H)(CC[6a]O)	H(C[3]C[3,6]C[3]O)	116.5620	0.000	1	116.5620	0.000	1	117.0390	0.455	2	116.9196	0.931	5	116.9056	0.574	8	116.9056	0.574	8
486	893	951	0:SP3_SP-NON_SP2	C[3]	O	H	4:4:2:1:	4:3:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	O(C[3]C[3]2H)(CC[6a]O)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	O(C[3]C[3]2H)(CC[6a]O)	H(C[3]C[3]2O)	115.3760	0.000	1	115.3760	0.000	1	115.3760	0.000	1	116.9196	0.931	5	116.9056	0.574	8	116.9056	0.574	8
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H)	O(C[3]C[3,5,6]2H)(CH3)	H(C[3]C[3,5,6]2O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H){1|O<2>,4|C<3>}	O(C[3]C[3,5,6]2H)(CH3)	H(C[3]C[3,5,6]2O)	117.0440	0.000	1	117.0440	0.000	1	117.0440	0.000	1	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	O(C[3]C[3]2H)(CCHH)	H(C[3]C[3]2O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	O(C[3]C[3]2H)(CCHH)	H(C[3]C[3]2O)	114.0310	0.000	1	114.0310	0.000	1	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	O(C[3]C[3]2H)(CC3)	H(C[3]C[3]2O)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	O(C[3]C[3]2H)(CC3)	H(C[3]C[3]2O)	117.9880	0.000	1	117.9880	0.000	1	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	O(C[3]C[3]2H)(CH3)	H(C[3]C[3]2O)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	O(C[3]C[3]2H)(CH3)	H(C[3]C[3]2O)	114.7770	0.000	1	114.7770	0.000	1	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	O(C[3]C[3]2H)(CC[6a]HH)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	O(C[3]C[3]2H)(CC[6a]HH)	H(C[3]C[3]2O)	115.8760	0.840	2	115.8760	0.706	2	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	O(C[3]C[3]2H)(CCHH)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	O(C[3]C[3]2H)(CCHH)	H(C[3]C[3]2O)	116.9675	0.053	2	116.9675	0.003	2	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	O(C[3]C[3]2H)(CC[3]HH)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	O(C[3]C[3]2H)(CC[3]HH)	H(C[3]C[3]2O)	114.8160	0.000	1	114.8160	0.000	1	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	O(C[3]C[3]2H)(CC[6a]CH)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	O(C[3]C[3]2H)(CC[6a]CH)	H(C[3]C[3]2O)	117.7773	0.146	3	117.7773	0.021	3	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	951	0:SP3_SP-NON_SP3	C[3]	O	H	4:4:2:1:	4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	O(C[3]C[3]2H)(CH3)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	O(C[3]C[3]2H)(CH3)	H(C[3]C[3]2O)	115.8660	0.000	1	115.8660	0.000	1	116.3748	1.926	12	116.4262	1.800	13	116.4262	1.800	13	116.4262	1.800	13
486	893	956	0:SP3_SP2_SP2	C[3]	O	N	4:4:3:2:	4:3:	4:4:1:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C-3:	C[3]-4:S-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	O(C[3]C[3]2N)(CCO)	N(C[3]C[3]2O)(SO3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	O(C[3]C[3]2N)(CCO)	N(C[3]C[3]2O)(SO3)(H)	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1
486	893	956	0:SP3_SP3_SP3	C[3]	O	N	4:4:3:2:	4:4:	4:3:1:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C-4:	C[3]-4:S-3:H-1:	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	O(C[3]C[3]2N)(CH3)	N(C[3]C[3]2O)(SCO)(H)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	O(C[3]C[3]2N)(CH3)	N(C[3]C[3]2O)(SCO)(H)	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1
486	893	962	0:SP3_SP3_SP3	C[3,3]	O	O[3]	6:3:2:2:	4:4:	6:4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:O-2:	C[3,3]-4:B-4:	Nb[3,3,6]-6:C[3,3]-4:	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(OB)	O(C[3,3]Nb[3,3,6]N[3]O[3])(BC[6a]3)	O[3](Nb[3,3,6]C[3,3]N[3]N[6]2N)(C[3,3]Nb[3,3,6]N[3]O)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(OB){4|C<3>}	O(C[3,3]Nb[3,3,6]N[3]O[3])(BC[6a]3)	O[3](Nb[3,3,6]C[3,3]N[3]N[6]2N)(C[3,3]Nb[3,3,6]N[3]O){1|C<4>,4|C<3>}	123.9020	0.000	1	123.9020	0.000	1	123.9020	0.000	1	123.9020	0.000	1	123.9020	0.000	1	117.3459	6.090	14
486	893	962	0:SP3_SP3_SP3	C[3,6]	O	O[3]	4:2:3:2:	4:4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:O-2:	C[3,6]-4:C-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC)	O(C[3,6]C[3,6]C[6]O[3])(CH3)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]O)	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC){1|C<3>,1|H<1>,1|O<1>}	O(C[3,6]C[3,6]C[6]O[3])(CH3)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]O){2|C<3>,2|O<1>}	117.2470	0.590	2	117.2470	0.348	2	117.2470	0.348	2	117.2470	0.348	2	116.1722	0.603	10	117.3459	6.090	14
486	893	962	0:SP3_SP3_SP3	C[3,6]	O	O[3]	4:3:2:2:	4:4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:O-2:	C[3,6]-4:C-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC)	O(C[3,6]C[3,6]C[6]O[3])(CH3)	O[3](C[3,6]C[3,6]2C[6])(C[3,6]C[3,6]C[6]O)	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	O(C[3,6]C[3,6]C[6]O[3])(CH3)	O[3](C[3,6]C[3,6]2C[6])(C[3,6]C[3,6]C[6]O){1|H<1>,1|O<1>,2|C<3>,2|C<4>,2|O<2>}	115.9035	0.560	8	115.9035	0.313	8	115.9035	0.313	8	115.9035	0.313	8	116.1722	0.603	10	117.3459	6.090	14
486	893	962	0:SP3_SP3_SP3	C[3]	O	O[3]	2:2:3:2:	4:4:	4:2:	O[3]-2:O[3]-2:C-3:O-2:	C[3]-4:C-4:	C[3]-4:O[3]-2:	C[3](O[3]O[3])2(CCC)(OC)	O(C[3]O[3]2C)(CH3)	O[3](C[3]O[3]CO)(O[3]C[3])	C[3](O[3]O[3])2(CCC)(OC)	O(C[3]O[3]2C)(CH3)	O[3](C[3]O[3]CO)(O[3]C[3])	118.1095	1.569	2	118.1095	2.462	2	118.1095	2.462	2	118.1095	2.462	2	119.0730	4.016	3	117.3459	6.090	14
486	893	962	0:SP3_SP3_SP3	C[3]	O	O[3]	4:2:4:2:	4:4:	4:4:	C[3]-4:O[3]-2:C-4:O-2:	C[3]-4:C-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	O(C[3]C[3]O[3]C)(CCHH)	O[3](C[3]C[3]CH)(C[3]C[3]CO)	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	O(C[3]C[3]O[3]C)(CCHH)	O[3](C[3]C[3]CH)(C[3]C[3]CO)	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	119.0730	4.016	3	117.3459	6.090	14
486	895	902	3:SP3_SP-NON_SP2	C[3,6]	P[3]	C[3]	3:3:3:2:	4:3:	4:2:4:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3,6]-4:C[3]-3:	C[3,6]-4:P[3]-2:C-4:	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C)	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C){4|C<3>}	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3){4|C<3>}	56.8277	0.000	1	56.8277	0.000	1	56.8277	0.000	1	56.8277	0.000	1	56.8277	0.000	1	56.8277	0.000	1
486	898	898	4:SP3_SP1_SP1	C[3,4,8x6]	C[4,4x6]	C[4,4x6]	3:3:2:2:	4:4:	4:4:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[3,4,8x6]-4:C[3,4,8x6]-4:	C[3,4,8x6]-4:C[3,4,8x6]-4:	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2{1|C<5>}	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2{1|C<5>}	22.5686	0.000	2	22.5686	0.000	2	22.5686	0.000	2	22.5686	0.000	2	22.5686	0.000	2	22.5686	0.000	2
486	898	902	6:SP3_SP1_SP2	C[3,4,8x6]	C[4,4x6]	C[3,3,4x6]	3:3:2:2:	4:4:	3:4:5:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[3,4,8x6]-4:C[3,4,8x6]-4:	C[3,3,4x6]-3:C[3,4,8x6]-4:C[3,3,8x6]-5:	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N)	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2{1|C<5>}	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N){1|C<4>}	103.1593	14.818	10	103.1593	219.559	10	103.1593	219.559	10	103.1593	219.559	10	103.1593	219.559	10	103.1593	219.559	10
486	899	902	0:SP3_SP-NON_SP2	C[3,3]	C	C[3,3]	3:4:2:1:	4:	4:4:2:	C[3,3]-3:C[3,3]-4:C[3]-2:C-1:	C[3,3]-4:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C)	C(C[3,3]C[3,3]2C[3])	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	C(C[3,3]C[3,3]2C[3])	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	167.7910	0.000	1	167.7910	0.000	1	167.7910	0.000	1	167.7910	0.000	1	167.7910	0.000	1	149.3275	156.131	4
486	899	902	0:SP3_SP-NON_SP2	C[3,6]	C	C[3,6]	3:2:2:1:	4:	4:2:2:	C[3,6]-3:C[3]-2:C[6]-2:C-1:	C[3,6]-4:	C[3,6]-4:C[3]-2:C[6]-2:	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[3,6])(C)	C(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[3,6])(C){1|C<2>,1|C<4>}	C(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6]){1|C<1>,1|C<2>,1|C<3>}	143.1730	2.632	3	143.1730	6.930	3	143.1730	6.930	3	143.1730	6.930	3	143.1730	6.930	3	149.3275	156.131	4
486	901	902	0:SP3_SP1_SP2	C[3,5]	N	C[3,5]	5:3:2:1:	4:	5:4:2:	C[3,5]-5:C[3,5]-3:N[3]-2:N-1:	C[3,5]-4:	C[3,5]-5:C[3,5]-4:N[3]-2:	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N)	N(C[3,5]C[3,5]2N[3])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N){1|Co<6>,1|H<2>,4|H<1>}	N(C[3,5]C[3,5]2N[3])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5]){1|Co<6>,1|H<2>,4|H<1>}	96.6838	0.000	1	96.6838	0.000	1	96.6838	0.000	1	96.6838	0.000	1	96.6838	0.000	1	96.6838	0.000	1
486	902	902	3:SP3_SP2_SP2	C[3,3]	C[3,3]	C[3,3]	4:4:3:3:	4:4:2:	4:4:2:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,4,8x6]	C[3,3,4x6]	C[3,3,4x6]	3:3:2:2:	3:4:5:	3:4:5:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[3,3,4x6]-3:C[3,4,8x6]-4:C[3,3,8x6]-5:	C[3,3,4x6]-3:C[3,4,8x6]-4:C[3,3,8x6]-5:	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N)	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N)	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N){1|C<4>}	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N){1|C<4>}	41.1454	0.000	2	41.1454	0.000	2	41.1454	0.000	2	41.1454	0.000	2	41.1454	0.000	2	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,5]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:4:	C[3]-3:C[3]-3:N[5]-3:N[5]-3:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3,5]-4:C[3]-3:C-4:	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2)	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH)	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2{2|C<3>,2|O<1>}	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH){2|C<4>,4|C<3>}	53.2258	0.033	2	53.2258	0.001	2	53.2258	0.001	2	53.2258	0.001	2	53.2056	0.002	3	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,5]	C[3]	C[3]	3:3:4:2:	4:3:3:	4:3:3:	C[3]-3:C[3]-3:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5]){3|H<1>,5|C<3>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	53.1652	0.000	1	53.1652	0.000	1	53.1652	0.000	1	53.1652	0.000	1	53.2056	0.002	3	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,6]	C[3]	C[3]	3:3:3:3:	4:3:1:	4:3:1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:H-1:	C[3,6]-4:C[3]-3:H-1:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2{1|C<4>,2|O<1>,4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H){4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H){4|C<3>}	51.9100	0.000	1	51.9100	0.000	1	51.9100	0.000	1	51.9100	0.000	1	51.7348	0.339	5	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,6]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:1:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3,6]-4:C[3]-3:H-1:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H){6|C<3>}	51.9597	0.000	1	51.9597	0.000	1	51.9597	0.000	1	51.9597	0.000	1	51.7348	0.339	5	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,6]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:3:	C[6,6a]-3:C[6,6a]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[6a]C[3])2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2)	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2)	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[6a]C[3])2{1|O<2>,2|H<1>,8|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	50.8909	0.000	1	50.8909	0.000	1	50.8909	0.000	1	50.8909	0.000	1	51.7348	0.339	5	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,6]	C[3]	C[3]	3:3:3:3:	4:3:4:	4:3:1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:C[6]-4:	C[3,6]-4:C[3]-3:H-1:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	52.4382	0.000	1	52.4382	0.000	1	52.4382	0.000	1	52.4382	0.000	1	51.7348	0.339	5	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3,6]	C[3]	C[3]	3:3:4:3:	4:3:3:	4:3:4:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3,6]-4:C[3]-3:C-4:	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	51.4754	0.000	1	51.4754	0.000	1	51.4754	0.000	1	51.4754	0.000	1	51.7348	0.339	5	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:1:1:	3:4:3:	3:4:3:	C[3]-3:C[3]-3:Cl-1:Cl-1:	C[3]-3:C[3]-4:C[6a]-3:	C[3]-3:C[3]-4:C[6a]-3:	C[3](C[3]C[6a]C[3])2(Cl)2	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(Cl)2{4|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	54.2985	0.000	1	54.2985	0.000	1	54.2985	0.000	1	54.2985	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:1:1:	4:3:1:	4:3:1:	C[3]-3:C[3]-3:F-1:F-1:	C[3]-4:C[3]-3:F-1:	C[3]-4:C[3]-3:F-1:	C[3](C[3]C[3]F)2(F)2	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]F)2(F)2	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	53.0680	0.000	1	53.0680	0.000	1	53.0680	0.000	1	53.0680	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:1:1:	4:3:3:	4:3:3:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C[3]-4:C[3]-3:C-3:	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	57.1971	0.140	2	57.1971	0.020	2	57.1971	0.020	2	57.1971	0.020	2	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:1:	3:3:4:	3:3:4:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-3:C[6a]-3:C[3]-4:	C[3]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[6a]C[3])2(CCH)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	50.8413	0.869	3	50.8413	0.755	3	50.8413	0.755	3	50.8413	0.755	3	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:1:	4:3:1:	4:3:1:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	49.2956	0.000	1	49.2956	0.000	1	49.2956	0.000	1	49.2956	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:1:	4:3:3:	4:3:4:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-4:C[3]-3:Si[5]-4:	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O){3|Si<4>,1|C<4>,5|C<3>}	50.6676	0.000	1	50.6676	0.000	1	50.6676	0.000	1	50.6676	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:2:	3:4:3:	3:4:1:	C[3]-3:C[3]-3:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H){2|C<3>}	49.8462	0.018	2	49.8462	0.000	2	49.8462	0.000	2	49.8462	0.000	2	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:2:	4:3:3:	4:3:3:	C[3]-3:C[3]-3:C[6a]-3:C-2:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-4:C[3]-3:C[6a]-3:	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	50.6857	0.000	1	50.6857	0.000	1	50.6857	0.000	1	50.6857	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:C[6]-3:	C[3]-4:C[3]-3:C-3:	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH)	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH){2|C<4>,4|C<3>}	55.4667	0.000	1	55.4667	0.000	1	55.4667	0.000	1	55.4667	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	50.3512	0.000	1	50.3512	0.000	1	50.2339	0.018	4	50.2980	0.034	5	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	50.3193	0.000	1	50.1947	0.018	3	50.2339	0.018	4	50.2980	0.034	5	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	50.1325	0.111	2	50.1947	0.018	3	50.2339	0.018	4	50.2980	0.034	5	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:3:	4:3:4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:Si-4:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3){4|C<3>}	50.5545	0.000	1	50.5545	0.000	1	50.5545	0.000	1	50.2980	0.034	5	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:4:	4:3:1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:Si-4:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	49.3161	0.000	1	49.3161	0.000	1	49.3161	0.000	1	49.1798	0.037	2	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:3:3:	4:3:4:	4:3:1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-4:C[3]-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H){2|C<3>}	49.0435	0.000	1	49.0435	0.000	1	49.0435	0.000	1	49.1798	0.037	2	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:4:1:	4:3:3:	3:4:3:	C[3]-3:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:C[6]-3:	C[3]-3:C[3]-4:C-3:	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|H<1>}	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC){2|C<4>}	56.1802	0.000	1	56.1802	0.000	1	56.1802	0.000	1	56.1802	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:4:1:	4:3:4:	4:3:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	51.5807	0.000	1	51.5807	0.000	1	51.2638	0.151	3	51.2638	0.151	3	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:4:1:	4:3:4:	4:3:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	51.3796	0.000	1	51.3796	0.000	1	51.2638	0.151	3	51.2638	0.151	3	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:4:1:	4:3:4:	4:3:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	50.8311	0.000	1	50.8311	0.000	1	51.2638	0.151	3	51.2638	0.151	3	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:4:4:	3:4:3:	3:4:3:	C[3]-3:C[3]-3:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-4:C-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH)	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH){2|C<3>}	51.4685	0.000	1	51.4685	0.000	1	51.4685	0.000	1	51.4685	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:3:4:4:	3:4:4:	3:4:4:	C[3]-3:C[3]-3:C-4:C-4:	C[3]-3:C[5]-4:C[3]-4:	C[3]-3:C[5]-4:C[3]-4:	C[3](C[3]C[3]C[5])2(CCHH)2	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC)	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC)	C[3](C[3]C[3]C[5])2(CCHH)2{2|Fe<10>,4|C<4>}	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC){1|Fe<10>,2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC){1|Fe<10>,2|H<1>,4|C<4>}	50.6554	0.000	1	50.6554	0.000	1	50.6554	0.000	1	50.6554	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	3:4:4:3:	3:4:3:	3:4:1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H){1|H<1>,2|C<3>,5|C<4>}	50.8323	0.000	1	50.8323	0.000	1	50.8323	0.000	1	50.8323	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3]	C[3]	C[3]	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:C[3]-3:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H)	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H){1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H){1|C<4>,1|H<1>,1|N<3>}	61.5018	0.000	1	61.5018	0.000	1	61.5018	0.000	1	61.5018	0.000	1	51.9418	8.953	28	54.8599	425.526	40
486	902	902	3:SP3_SP2_SP2	C[3x3]	C[3,3]	C[3]	6:3:3:2:	6:4:3:	3:4:4:	C[3,3]-6:C[3,3]-3:C[3]-3:C[3]-2:	C[3,3]-6:C[3x3]-4:C[3]-3:	C[3,3]-3:C[3x3]-4:C-4:	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3])	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C)	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH)	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3]){1|C<3>,1|C<4>,1|H<1>}	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH){1|C<4>,2|C<1>}	59.4427	0.000	1	59.4427	0.000	1	59.4427	0.000	1	59.4427	0.000	1	59.4427	0.000	1	54.8599	425.526	40
486	902	920	3:SP3_SP2_SP3	C[3,3]	C[3,3]	O[3,3]	3:4:2:1:	4:4:2:	4:4:3:3:	C[3,3]-3:O[3,3]-4:C[3]-2:O-1:	C[3,3]-4:O[3,3]-4:C[3]-2:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O)	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3])	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O){1|C<2>,1|O<1>}	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3]){1|C<2>,1|O<1>}	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	53.0406	0.000	1	53.0406	0.000	1	53.0406	0.000	1	53.0406	0.000	1	53.0406	0.000	1	53.0406	0.000	1
486	902	924	0:SP3_SP-NON_SP2	C[3]	C[3]	Br	3:2:4:1:	4:3:2:	4:	C[3]-3:O[3]-2:C-4:Br-1:	C[3]-4:C-3:O[3]-2:	C[3]-4:	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	Br(C[3]C[3]O[3]C)	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	Br(C[3]C[3]O[3]C)	115.1920	0.000	1	115.1920	0.000	1	115.1920	0.000	1	115.1920	0.000	1	115.1920	0.000	1	115.1920	0.000	1
486	902	930	0:SP3_SP2_SP2	C[3,5,6]	C[3]	C	4:4:3:3:	4:4:3:	4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3,6]	C[3]	C	4:3:3:3:	4:4:2:	4:2:1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:C[3,6]-4:C-2:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC){1|N<2>,2|C<4>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	121.8730	0.000	1	121.8730	0.000	1	121.8730	0.000	1	121.8730	0.000	1	121.8730	0.000	1	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:2:3:1:	3:4:2:	3:4:1:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	N[5a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	117.9960	0.000	1	117.9960	0.000	1	117.9960	0.000	1	117.9960	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:2:3:1:	3:4:2:	4:2:1:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:N-2:O-1:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C(C[3]C[3]N[3]H)(NN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(NN)(O)	120.7580	0.000	1	120.7580	0.000	1	120.7580	0.000	1	119.8330	1.482	3	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:2:3:1:	3:4:2:	4:2:1:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C(C[3]C[3]N[3]H)(OC[6a])(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(OC[6a])(O)	120.2870	0.000	1	120.2870	0.000	1	119.3705	1.680	2	119.8330	1.482	3	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:2:3:1:	3:4:2:	4:2:1:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C(C[3]C[3]N[3]H)(OH)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(OH)(O)	118.4540	0.000	1	118.4540	0.000	1	119.3705	1.680	2	119.8330	1.482	3	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:2:3:1:	3:4:2:	4:3:1:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C(C[3]C[3]N[3]H)(CHN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(CHN)(O)	118.6160	0.000	1	118.6160	0.000	1	118.6160	0.000	1	118.6160	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:2:3:	4:2:4:	4:4:1:	C[6a]-3:C[3]-3:N[3]-2:C-3:	C[3]-4:N[3]-2:C-4:	C[3]-4:C-4:O-1:	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	C(C[3]C[6a]C[3]N[3])(CH3)(O)	116.8730	0.000	1	116.8730	0.000	1	116.8730	0.000	1	116.8730	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:2:3:	4:3:2:	4:2:1:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C(C[3]N[5a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C(C[3]N[5a]C[3]N[3])(OC)(O)	119.5880	0.000	1	119.5880	0.000	1	119.5880	0.000	1	119.5880	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:1:	3:3:4:	4:3:1:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-3:C[6a]-3:C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3])2(CCH)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C(C[3]C[3]2H)(CPtH)(H)	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	C(C[3]C[3]2H)(CPtH)(H)	121.2680	1.425	6	121.2680	2.030	6	121.2680	2.030	6	121.2680	2.030	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:1:	4:3:1:	4:3:1:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	116.4790	2.087	2	116.4790	4.357	2	116.4790	4.357	2	116.4790	4.357	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:2:	3:4:1:	4:2:1:	C[3]-3:C[3]-3:C-3:C-2:	C[3]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.7770	0.365	2	118.7770	0.133	2	118.7770	0.133	2	118.7770	0.133	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:2:	3:4:3:	4:2:1:	C[3]-3:C[3]-3:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	117.8920	0.040	2	117.8920	0.002	2	117.8920	0.002	2	117.8920	0.002	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:1:	4:2:1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C(C[3]C[3]2C)(OC)(O)	115.9370	0.000	1	115.9370	0.000	1	115.9370	0.000	1	115.9370	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:1:	4:3:1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C(C[3]C[3]2C)(CC[6a]H)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C(C[3]C[3]2C)(CC[6a]H)(H)	120.4840	0.000	1	120.4840	0.000	1	120.4840	0.000	1	117.5510	17.205	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	117.5510	17.205	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:3:	4:2:1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.9040	0.000	1	116.4490	2.743	4	117.0794	4.044	5	117.0794	4.044	5	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:3:	4:2:1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.6307	1.979	3	116.4490	2.743	4	117.0794	4.044	5	117.0794	4.044	5	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:3:	4:2:1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	119.6010	0.000	1	119.6010	0.000	1	117.0794	4.044	5	117.0794	4.044	5	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:4:	4:2:1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:Si-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C(C[3]C[3]2C)(OC)(O)	114.0840	0.000	1	114.0840	0.000	1	114.0840	0.000	1	116.2260	3.041	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:4:	4:2:1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.6020	0.000	1	115.6020	0.000	1	116.2960	2.376	4	116.2260	3.041	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:4:	4:2:1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.5273	1.801	3	116.5273	3.243	3	116.2960	2.376	4	116.2260	3.041	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:4:	4:2:1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:Si-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3){4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	118.0880	0.000	1	118.0880	0.000	1	118.0880	0.000	1	116.2260	3.041	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:4:	4:3:1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:Si-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C(C[3]C[3]2C)(CC[6a]H)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C(C[3]C[3]2C)(CC[6a]H)(H)	119.6740	0.000	1	119.6740	0.000	1	119.6740	0.000	1	118.7585	1.676	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:3:3:3:	4:3:4:	4:3:1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-4:N[5]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO){2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	117.8430	0.000	1	117.8430	0.000	1	117.8430	0.000	1	118.7585	1.676	2	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	3:4:3:3:	4:4:3:	4:2:1:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:3:1:	4:4:1:	4:3:2:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:O-2:	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(CC[6a]H)(OC)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(OC)	121.9060	0.000	1	121.9060	0.000	1	121.9060	0.000	1	121.9060	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:3:1:	4:4:2:	4:3:1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-4:C-2:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN){2|C<3>}	C(C[3]C[3]2H)(CSiH)(H)	120.8620	0.000	1	120.8620	0.000	1	120.8620	0.000	1	120.8620	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:3:2:	4:4:3:	4:2:1:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[3]2C)(OC)(O)	118.0840	3.153	3	118.0840	9.938	3	118.0840	9.938	3	118.0840	9.938	3	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:3:3:	4:4:3:	4:2:1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C(C[3]C[3]2C)(OC)(O)	118.0765	2.330	2	118.0765	5.429	2	118.2965	7.494	4	119.2295	6.594	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:3:3:	4:4:3:	4:2:1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[3]2C)(OC)(O)	118.5165	4.106	2	118.5165	16.861	2	118.2965	7.494	4	119.2295	6.594	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:3:3:	4:4:3:	4:2:1:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C(C[3]C[3]2N[5])(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	C(C[3]C[3]2N[5])(OC)(O)	121.0955	0.199	2	121.0955	0.039	2	121.0955	0.039	2	119.2295	6.594	6	118.4746	5.959	48	118.6763	6.822	50
486	902	930	0:SP3_SP2_SP2	C[3]	C[3]	C	4:3:4:3:	4:4:3:	4:4:1:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C[3]-4:C-3:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C(C[3]C[3]2S)(CH3)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C(C[3]C[3]2S)(CH3)(O)	121.7900	0.000	1	121.7900	0.000	1	121.7900	0.000	1	121.7900	0.000	1	118.4746	5.959	48	118.6763	6.822	50
486	902	951	0:SP3_SP-NON_SP2	C[3,3,6]	C[3,3,6]	H	9:3:4:1:	9:4:4:	4:	I[8x3,5]-9:C[3,3,6]-3:C[3,5,6]-4:H-1:	I[8x3,5]-9:C[3,3,6]-4:C[3,5,6]-4:	C[3,3,6]-4:	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H)	H(C[3,3,6]C[3,3,6]C[3,5,6]I[8x3,5])	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H){1|H<1>,1|O<1>,6|C<4>}	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H){1|C<3>,1|P<4>,2|H<1>,5|C<4>}	H(C[3,3,6]C[3,3,6]C[3,5,6]I[8x3,5])	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,4,4x6]	C[3,4]	H	5:4:3:1:	5:4:2:	4:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4,4x6]-5:C[3,4,4x6]-4:C[4]-2:	C[3,4,4x6]-4:	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6])	H(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]C[3,4])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6]){1|C<3>,2|C<4>,2|H<1>}	H(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]C[3,4])	105.8660	0.000	1	105.8660	0.000	1	105.8660	0.000	1	105.8660	0.000	1	105.8660	0.000	1	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,5,5]	C[3,5,5]	H	4:3:4:1:	4:4:4:	4:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH){5|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	125.3985	0.687	2	125.3985	0.471	2	125.3985	0.471	2	125.3985	0.471	2	125.3985	0.471	2	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,5,6]	C[3,3,6]	H	9:3:4:1:	9:4:4:	4:	I[8x3,5]-9:C[3,3,6]-3:C[5,6]-4:H-1:	I[8x3,5]-9:C[3,3,6]-4:C[3,5,6]-4:	C[3,5,6]-4:	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5])(C[5,6]C[5,6]HP)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H)	H(C[3,5,6]C[3,3,6]I[8x3,5]C[5,6])	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5])(C[5,6]C[5,6]HP)(H){1|O<1>,2|H<1>,5|C<4>}	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H){1|C<3>,1|P<4>,2|H<1>,5|C<4>}	H(C[3,5,6]C[3,3,6]I[8x3,5]C[5,6])	121.8650	0.000	1	121.8650	0.000	1	121.8650	0.000	1	121.8650	0.000	1	121.8650	0.000	1	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,5,6]	C[3]	H	4:4:3:1:	4:4:3:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH){1|O<2>,2|C<3>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.7830	0.085	2	120.7830	0.007	2	120.7830	0.007	2	120.7830	0.007	2	120.7830	0.007	2	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,5]	C[3]	H	3:3:4:1:	4:3:3:	4:	N[3,5]-3:C[3]-3:C[5]-4:H-1:	C[3,5]-4:N[3,5]-3:C-3:	C[3,5]-4:	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H){1|O<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,5]N[3,5]C[3]C[5])	122.7220	0.000	1	122.7220	0.000	1	122.7220	0.000	1	122.7220	0.000	1	122.7220	0.000	1	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,6]	C[3]	H	3:4:3:1:	4:4:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H){4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.3980	0.663	2	116.3980	0.440	2	116.3980	0.440	2	116.3980	0.440	2	115.6227	2.023	3	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3,6]	C[3]	H	4:3:4:1:	4:4:2:	4:	C[3,6]-4:C[3]-3:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC){1|N<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	115.6227	2.023	3	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:2:1:1:	4:4:2:	4:	C[3]-3:N[3]-2:H-1:H-1:	C[6]-4:C[3]-4:N[3]-2:	C[3]-4:	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	H(C[3]C[3]N[3]H)	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]N[3]H)	120.0590	0.853	4	120.0590	0.728	4	120.0590	0.728	4	120.0590	0.728	4	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:2:3:1:	3:4:2:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	118.7520	0.000	1	118.7520	0.000	1	118.3602	0.693	5	118.3602	0.693	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:2:3:1:	3:4:2:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	116.9940	0.000	1	116.9940	0.000	1	118.3602	0.693	5	118.3602	0.693	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:2:3:1:	3:4:2:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	119.1540	0.000	1	119.1540	0.000	1	118.3602	0.693	5	118.3602	0.693	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:2:3:1:	3:4:2:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	118.4505	0.323	2	118.4505	0.104	2	118.3602	0.693	5	118.3602	0.693	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:2:4:1:	3:4:2:	4:	C[3]-3:N[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	117.0710	0.000	1	117.0710	0.000	1	117.0710	0.000	1	117.0710	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:1:1:	3:4:3:	4:	C[3]-3:N[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3]Pd)(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]Pd)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3])(N[3]C[3]Pd)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]Pd){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]H)	118.7217	0.036	3	118.7217	0.001	3	118.7217	0.001	3	118.7217	0.001	3	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:1:1:	4:3:3:	4:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C[3]-4:	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	H(C[3]C[3]2H)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	H(C[3]C[3]2H)	118.0537	0.034	4	118.0537	0.001	4	118.0544	0.001	8	119.4528	2.631	20	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:1:1:	4:3:3:	4:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C[3]-4:	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	H(C[3]C[3]2H)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	H(C[3]C[3]2H)	118.0550	0.025	4	118.0550	0.001	4	118.0544	0.001	8	119.4528	2.631	20	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:1:1:	4:3:3:	4:	C[3]-3:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:	C[3]-4:	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	H(C[3]C[3]N[3]H)	120.3852	1.474	12	120.3852	2.173	12	120.3852	2.173	12	119.4528	2.631	20	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:2:1:	3:4:3:	4:	C[3]-3:C[3]-3:C-2:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-4:	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	117.1840	0.000	1	117.1840	0.000	1	117.1840	0.000	1	117.1840	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:2:1:	4:3:2:	4:	C[3]-3:C[6a]-3:N[3]-2:H-1:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3])	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	116.9920	0.000	1	116.9920	0.000	1	116.9920	0.000	1	116.9920	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:3:1:	3:3:4:	4:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3])2(CCH)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.7910	0.475	4	115.7910	0.226	4	115.7910	0.226	4	115.7910	0.226	4	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:3:1:	4:3:1:	4:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	H(C[3]C[3]2C)	118.6670	0.010	2	118.6670	0.000	2	118.6670	0.000	2	118.6670	0.000	2	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:3:1:	4:3:3:	4:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-4:	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	H(C[3]C[6a]C[3]2)	118.5390	0.000	1	118.5390	0.000	1	118.5390	0.000	1	118.5390	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:3:1:	4:3:4:	4:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:Si[5]-4:	C[3]-4:	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O){3|Si<4>,1|C<4>,5|C<3>}	H(C[3]C[6a]C[3]2)	115.2300	0.000	1	115.2300	0.000	1	115.2300	0.000	1	115.2300	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	3:4:3:	4:	C[3]-3:C[3]-3:C-4:H-1:	C[3]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC){2|C<4>}	H(C[3]C[3]2C)	116.1500	0.000	1	116.1500	0.000	1	116.1500	0.000	1	116.1500	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:1:	4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	H(C[3]C[3]2S)	118.7850	3.391	3	118.7850	11.502	3	118.7850	11.502	3	118.7850	11.502	3	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:3:	4:	C[3]-3:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|H<1>}	H(C[3]C[3]2C)	116.1440	0.000	1	116.1440	0.000	1	116.1440	0.000	1	116.2422	0.075	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:3:	4:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	C[3]-4:	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	H(C[3]C[3]N[3]C)	116.2927	0.375	3	116.2927	0.141	3	116.2668	0.096	4	116.2422	0.075	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:3:	4:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	C[3]-4:	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	H(C[3]C[3]N[3]C)	116.1890	0.000	1	116.1890	0.000	1	116.2668	0.096	4	116.2422	0.075	5	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:4:	4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3]-4:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	H(C[3]C[3]2S)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	H(C[3]C[3]2S)	116.9880	0.000	1	116.9880	0.000	1	118.6917	3.138	3	118.6917	3.138	3	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:4:	4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3]-4:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	H(C[3]C[3]2S)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	H(C[3]C[3]2S)	118.5630	0.000	1	118.5630	0.000	1	118.6917	3.138	3	118.6917	3.138	3	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:3:4:1:	4:3:4:	4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3]-4:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	H(C[3]C[3]2S)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	H(C[3]C[3]2S)	120.5240	0.000	1	120.5240	0.000	1	118.6917	3.138	3	118.6917	3.138	3	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:4:3:1:	4:4:1:	4:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	H(C[3]C[3]2N[5])	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	H(C[3]C[3]2N[5])	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:4:3:1:	4:4:2:	4:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	3:4:3:1:	4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6620	0.000	1	113.6620	0.000	1	113.6620	0.000	1	113.6620	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:1:	4:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.6720	0.020	2	117.6720	0.000	2	117.6720	0.000	2	117.7712	0.152	6	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	H(C[3]C[3]2H)	117.7770	0.035	2	117.7770	0.001	2	117.7770	0.001	2	117.7712	0.152	6	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:N-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)2(N)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)2(N)	H(C[3]C[3]2H)	117.8645	0.849	2	117.8645	0.721	2	117.8645	0.721	2	117.7712	0.152	6	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:2:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC)	H(C[3]C[3]2H)	117.8335	0.070	6	117.8335	0.005	6	117.8335	0.005	6	117.8335	0.005	6	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	H(C[3]C[3]2H)	117.8370	0.028	2	117.8370	0.001	2	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	H(C[3]C[3]2H)	117.9650	1.692	8	117.9650	2.861	8	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	118.4367	1.526	4	118.4367	2.329	4	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	117.9805	0.063	2	117.9805	0.004	2	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	H(C[3]C[3]2H)	120.5055	0.105	2	120.5055	0.011	2	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2H)	119.3653	1.819	4	119.3653	3.307	4	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CCS)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CCS)	H(C[3]C[3]2H)	117.8873	0.022	3	117.8873	0.000	3	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC[6a]2)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC[6a]2)	H(C[3]C[3]2H)	118.0213	1.015	19	118.0213	1.030	19	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	H(C[3]C[3]2H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	H(C[3]C[3]2H)	114.4295	1.231	2	114.4295	1.516	2	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	H(C[3]C[3]2H)	117.9115	0.015	2	119.4008	1.331	6	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	H(C[3]C[3]2H)	120.1455	0.020	4	119.4008	1.331	6	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	H(C[3]C[3]2H)	117.8660	0.037	2	117.8660	0.001	2	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	H(C[3]C[3]2H)	113.8040	1.113	2	113.8040	1.239	2	118.0758	2.873	56	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:1:1:	4:4:3:	4:	N[3,6]-4:C[3]-3:H-1:H-1:	N[3,6]-4:C[3]-4:C-3:	C[3]-4:	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH)	H(C[3]N[3,6]C[3]H)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2{6|C<4>}	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH){6|C<4>}	H(C[3]N[3,6]C[3]H)	117.7955	0.048	4	117.7955	0.002	4	117.7955	0.002	4	118.0571	2.683	60	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:2:1:	4:4:3:	4:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	H(C[3]C[3]2C)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	H(C[3]C[3]2C)	118.3920	0.000	1	118.3920	0.000	1	118.3920	0.000	1	118.3920	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:3:1:	4:3:1:	4:	C[5]-4:C[3]-3:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H){1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2C[5])	115.4590	0.041	2	115.4590	0.002	2	115.4590	0.002	2	115.4590	0.002	2	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:3:1:	4:4:1:	4:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	H(C[3]C[3]2C)	118.6340	0.000	1	118.6340	0.000	1	118.6340	0.000	1	118.4245	0.088	2	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:3:1:	4:4:1:	4:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	H(C[3]C[3]2C[6])	118.2150	0.000	1	118.2150	0.000	1	118.2150	0.000	1	118.4245	0.088	2	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:3:1:	4:4:2:	4:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN){2|C<3>}	H(C[3]C[3]2C)	113.5940	0.000	1	113.5940	0.000	1	113.5940	0.000	1	113.5940	0.000	1	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:4:1:	4:4:3:	4:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	H(C[3]C[3]2C)	113.8610	0.000	1	113.8610	0.000	1	117.0753	11.274	3	115.7833	13.674	7	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:4:1:	4:4:3:	4:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2C)	118.6825	2.655	2	118.6825	7.050	2	117.0753	11.274	3	115.7833	13.674	7	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:4:1:	4:4:3:	4:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	H(C[3]C[3]2S)	120.8950	0.000	1	120.8950	0.000	1	114.8143	16.911	4	115.7833	13.674	7	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:4:1:	4:4:3:	4:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	H(C[3]C[3]2S)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	H(C[3]C[3]2S)	113.1360	0.000	1	113.1360	0.000	1	114.8143	16.911	4	115.7833	13.674	7	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:3:4:1:	4:4:3:	4:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	H(C[3]C[3]2S)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	H(C[3]C[3]2S)	112.6130	1.119	2	112.6130	1.251	2	114.8143	16.911	4	115.7833	13.674	7	117.9366	4.566	145	118.0062	6.383	156
486	902	951	0:SP3_SP-NON_SP2	C[3]	C[3]	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[6])	115.6275	0.194	2	115.6275	0.038	2	115.6275	0.038	2	115.6275	0.038	2	117.9366	4.566	145	118.0062	6.383	156
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	3:3:4:1:	4:3:1:	3:4:1:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	119.1260	0.377	3	119.1260	0.142	3	119.1260	0.142	3	119.1260	0.142	3	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	3:3:4:1:	4:3:4:	3:4:1:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	118.9960	0.000	1	118.9960	0.000	1	117.6593	3.314	3	117.6593	3.314	3	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	3:3:4:1:	4:3:4:	3:4:1:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	115.5860	0.000	1	115.5860	0.000	1	117.6593	3.314	3	117.6593	3.314	3	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	3:3:4:1:	4:3:4:	3:4:1:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	118.3960	0.000	1	118.3960	0.000	1	117.6593	3.314	3	117.6593	3.314	3	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	3:4:4:2:	3:4:2:	4:3:1:1:	C[3]-3:S-4:S-4:N[3]-2:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-4:C[6a]-3:O-1:O-1:	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3])	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3])	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3]){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3]){2|C<3>,2|H<1>}	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	117.3010	1.073	2	117.3010	1.152	2	117.3010	1.152	2	117.3010	1.152	2	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	4:3:4:1:	4:4:3:	3:4:1:1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	118.5140	0.000	1	118.5140	0.000	1	117.2407	1.153	4	117.2407	1.153	4	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	4:3:4:1:	4:4:3:	3:4:1:1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	116.4400	0.000	1	116.4400	0.000	1	117.2407	1.153	4	117.2407	1.153	4	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	4:3:4:1:	4:4:3:	3:4:1:1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	117.0045	1.042	2	117.0045	1.085	2	117.2407	1.153	4	117.2407	1.153	4	117.5322	2.677	13	117.5322	2.677	13
486	902	952	0:SP3_SP2_SP3	C[3]	C[3]	S	4:3:4:3:	4:4:3:	3:4:1:1:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	117.5322	2.677	13	117.5322	2.677	13
486	902	962	3:SP3_SP2_SP2	C[3,6]	C[3,6]	O[3]	3:4:2:4:	4:4:2:	4:3:	C[3,6]-3:C[6]-4:O[3]-2:C-4:	C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:C[3,6]-3:	C[3,6](C[3,6]C[6]O[3])(C[6]C[6]HH)(O[3]C[3,6])(CH3)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6])	C[3,6](C[3,6]C[6]O[3])(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6]){2|C<4>,3|H<1>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]){3|C<4>,3|H<1>}	59.2262	0.000	1	59.2262	0.000	1	59.2262	0.000	1	59.2262	0.000	1	59.2262	0.000	1	58.7696	1.292	4
486	902	962	3:SP3_SP2_SP2	C[3,6]	C[3]	O[3]	3:3:3:2:	4:3:2:	4:3:	C[6,6a]-3:C[3]-3:C[6]-3:O[3]-2:	C[3,6]-4:C[6a]-3:O[3]-2:	C[3,6]-4:C[3]-3:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3])	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])	O[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3]){1|H<1>,6|C<3>}	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]){1|N<3>,1|O<1>,4|C<3>}	58.3480	0.000	1	58.3480	0.000	1	58.3480	0.000	1	58.3480	0.000	1	59.2105	1.488	2	58.7696	1.292	4
486	902	962	3:SP3_SP2_SP2	C[3,6]	C[3]	O[3]	4:4:3:2:	4:2:1:	4:3:	C[6]-4:C[6]-4:C[3]-3:O[3]-2:	C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3]-3:	C[3,6](C[6]C[6]CH)(C[6]C[6]HO)(C[3]O[3]H)(O[3]C[3])	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)	C[3,6](C[6]C[6]CH)(C[6]C[6]HO)(C[3]O[3]H)(O[3]C[3]){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H){1|O<2>,2|H<1>,3|C<4>}	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H){1|O<2>,2|H<1>,3|C<4>}	60.0731	0.000	1	60.0731	0.000	1	60.0731	0.000	1	60.0731	0.000	1	59.2105	1.488	2	58.7696	1.292	4
486	902	962	3:SP3_SP2_SP2	C[3]	C[3]	O[3]	3:2:4:1:	4:3:2:	4:3:	C[3]-3:O[3]-2:C-4:Br-1:	C[3]-4:C-3:O[3]-2:	C[3]-4:C[3]-3:	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	O[3](C[3]C[3]BrC)(C[3]C[3]C)	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	O[3](C[3]C[3]BrC)(C[3]C[3]C)	57.4312	0.000	1	57.4312	0.000	1	57.4312	0.000	1	57.4312	0.000	1	57.4312	0.000	1	58.7696	1.292	4
486	902	968	0:SP3_SP-NON_SP2	C[3,3]	C[3,3]	H[3]	3:4:2:2:	4:2:2:	4:3:	C[3,3]-3:C[5]-4:C[3]-2:H[3]-2:	C[3,3]-4:C[3]-2:H[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3](C[3,3]C[3]H[3])(C[5]C[5]2N[5])(C[3]C[3,3])(H[3]C[3,3])	C[3,3](C[3,3]C[3]C[5]H[3])(C[3]C[3,3])(H[3]C[3,3])	H[3](C[3,3]C[3,3]C[3]C[5])(C[3,3]C[3,3]C[3])	C[3,3](C[3,3]C[3]H[3])(C[5]C[5]2N[5])(C[3]C[3,3])(H[3]C[3,3]){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[3,3](C[3,3]C[3]C[5]H[3])(C[3]C[3,3])(H[3]C[3,3]){1|N<3>,2|C<4>}	H[3](C[3,3]C[3,3]C[3]C[5])(C[3,3]C[3,3]C[3])	43.1807	0.000	1	43.1807	0.000	1	43.1807	0.000	1	43.1807	0.000	1	43.1807	0.000	1	90.3838	4456.275	2
486	902	968	0:SP3_SP-NON_SP2	C[3x3]	C[3,3]	H[3]	5:3:3:2:	4:5:3:	5:4:	C[3,3]-5:C[3,3]-3:O[3]-3:H[3]-2:	C[3x3]-4:C[3,3]-5:O[3]-3:	C[3,3]-5:C[3x3]-4:	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	H[3](C[3,3]C[3,3]C[3x3]HO)(C[3x3]C[3,3]2O[3])	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	H[3](C[3,3]C[3,3]C[3x3]HO)(C[3x3]C[3,3]2O[3])	137.5870	0.000	1	137.5870	0.000	1	137.5870	0.000	1	137.5870	0.000	1	137.5870	0.000	1	90.3838	4456.275	2
486	902	976	0:SP3_SP2_SP3	C[3,5]	C[3]	O[5]	3:3:4:2:	4:3:3:	4:4:	C[3]-3:C[3]-3:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3,5]-4:C[5]-4:	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5]){3|H<1>,5|C<3>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H){2|H<1>,6|C<3>}	118.1385	0.858	2	118.1385	0.736	2	118.1385	0.736	2	118.1385	0.736	2	118.1385	0.736	2	118.1385	0.736	2
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	3:3:2:1:	3:4:3:	4:1:	C[3]-3:C[3]-3:C-2:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe)	C(C[3]C[3]2H)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(N)	119.1450	0.000	1	119.1450	0.000	1	119.1450	0.000	1	119.1450	0.000	1	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	3:3:2:2:	4:2:4:	4:1:	C[6a]-3:C[3]-3:N[3]-2:C-2:	C[3]-4:N[3]-2:C-4:	C[3]-4:N-1:	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN)	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	C(C[3]C[6a]C[3]N[3])(N)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	C(C[3]C[6a]C[3]N[3])(N)	117.5740	0.000	1	117.5740	0.000	1	117.5740	0.000	1	117.5740	0.000	1	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	3:3:2:2:	4:3:2:	4:1:	C[3]-3:C[6a]-3:N[3]-2:C-2:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-4:N-1:	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C(C[3]C[6a]C[3]N[3])(N)	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]N[3])(N)	116.8450	0.000	1	116.8450	0.000	1	116.8450	0.000	1	116.8450	0.000	1	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	3:3:3:2:	3:4:1:	4:1:	C[3]-3:C[3]-3:C-3:C-2:	C[3]-3:C[3]-4:H-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H){2|C<3>}	C(C[3]C[3]2C)(N)	117.7220	0.689	2	117.7220	0.474	2	117.7220	0.474	2	117.7220	0.474	2	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	3:3:3:2:	3:4:3:	4:1:	C[3]-3:C[3]-3:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(N)	117.2735	0.052	2	117.2735	0.003	2	117.2735	0.003	2	117.2735	0.003	2	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	3:3:3:2:	4:3:3:	4:1:	C[3]-3:C[3]-3:C[6a]-3:C-2:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[3]C[6a]C[3]2)(N)	117.3005	0.586	2	117.3005	0.344	2	117.3005	0.344	2	117.3005	0.344	2	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	4:3:2:1:	4:4:3:	4:1:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N-1:	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C(C[3]C[3]2H)(N)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C(C[3]C[3]2H)(N)	119.1900	0.000	1	119.1900	0.000	1	119.1900	0.000	1	119.1900	0.000	1	117.3972	1.724	13	117.3972	1.724	13
486	902	983	0:SP3_SP1_SP2	C[3]	C[3]	C	4:3:3:2:	4:4:3:	4:1:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:C[3]-4:C-3:	C[3]-4:N-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C(C[3]C[3]2C)(N)	116.2723	2.145	3	116.2723	4.601	3	116.2723	4.601	3	116.2723	4.601	3	117.3972	1.724	13	117.3972	1.724	13
486	909	924	0:SP3_SP-NON_SP2	C[3]	S	Br	4:4:2:1:	4:3:	4:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	S(C[3]C[3]2Br)(C[6a]C[6a]2)	Br(C[3]C[3]2S)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	S(C[3]C[3]2Br)(C[6a]C[6a]2)	Br(C[3]C[3]2S)	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1
486	909	930	0:SP3_SP2_SP3	C[3]	S	C	4:2:3:2:	4:4:	4:3:1:	C[3]-4:O[3]-2:C-3:S-2:	C[3]-4:C[3]-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	S(C[3]C[3]O[3]C)2	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	S(C[3]C[3]O[3]C)2	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	116.5135	0.347	2	116.5135	0.121	2	116.5135	0.121	2	116.5135	0.121	2	116.5135	0.121	2	116.5135	0.121	2
486	909	951	0:SP3_SP-NON_SP2	C[3]	S	H	4:4:2:1:	3:4:	4:	C[3]-4:C[3]-4:S-2:H-1:	C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2S)	116.0430	0.000	1	116.0430	0.000	1	115.4210	0.774	2	115.4210	0.774	2	115.7647	0.741	3	115.7647	0.741	3
486	909	951	0:SP3_SP-NON_SP2	C[3]	S	H	4:4:2:1:	3:4:	4:	C[3]-4:C[3]-4:S-2:H-1:	C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	H(C[3]C[3]2S)	114.7990	0.000	1	114.7990	0.000	1	115.4210	0.774	2	115.4210	0.774	2	115.7647	0.741	3	115.7647	0.741	3
486	909	951	0:SP3_SP-NON_SP2	C[3]	S	H	4:4:2:1:	4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	H(C[3]C[3,5,6]2S)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	H(C[3]C[3,5,6]2S)	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	115.7647	0.741	3	115.7647	0.741	3
486	909	956	0:SP3_SP2_SP2	C[3]	S	N	4:2:2:3:	4:3:	4:1:1:	C[3]-4:O[3]-2:S-2:N-3:	C[3]-4:C[6a]-3:	C[3]-4:O-1:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	N(C[3]C[3]O[3]S)(O)2	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	N(C[3]C[3]O[3]S)(O)2	114.2020	0.000	1	114.2020	0.000	1	114.2020	0.000	1	114.2020	0.000	1	114.2020	0.000	1	114.2020	0.000	1
486	909	962	0:SP3_SP2_SP3	C[3]	S	O[3]	4:2:2:3:	4:3:	4:4:	C[3]-4:O[3]-2:S-2:N-3:	C[3]-4:C[6a]-3:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	O[3](C[3]C[3]CH)(C[3]C[3]NS)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	O[3](C[3]C[3]CH)(C[3]C[3]NS)	119.9260	0.000	1	119.9260	0.000	1	119.9260	0.000	1	119.9260	0.000	1	119.9260	0.000	1	119.9260	0.000	1
486	909	962	0:SP3_SP3_SP3	C[3]	S	O[3]	4:2:3:2:	4:4:	4:4:	C[3]-4:O[3]-2:C-3:S-2:	C[3]-4:C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	S(C[3]C[3]O[3]C)2	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	S(C[3]C[3]O[3]C)2	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS){2|C<3>}	115.1125	2.586	2	115.1125	6.687	2	115.1125	6.687	2	115.1125	6.687	2	115.1125	6.687	2	115.1125	6.687	2
486	914	968	0:SP3_SP-NON_SP2	C[3,6]	N[6]	H[3]	4:2:3:2:	4:3:	4:4:	C[3]-4:N[6]-2:C[6]-3:H[3]-2:	C[3,6]-4:C[5,6]-3:	C[3,6]-4:C[3]-4:	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3])	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5])	H[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3]){1|C<4>,2|N<3>}	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5]){1|Cu<5>,1|N<2>,2|C<3>,3|H<1>}	H[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1
486	919	951	0:SP3_SP-NON_SP3	C[3,5]	S[3]	H	4:3:4:1:	4:4:1:	4:	C[3,5]-4:S[3]-3:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:O-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H)	S[3](C[3,5]C[3,5]C[5]H)2(O)	H(C[3,5]C[3,5]C[5]S[3])	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H){1|C<4>,1|S<4>,2|H<1>}	S[3](C[3,5]C[3,5]C[5]H)2(O){1|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[5]S[3])	118.2495	0.391	2	118.2495	0.153	2	118.2495	0.153	2	118.2495	0.153	2	118.2495	0.153	2	118.2495	0.153	2
486	920	930	0:SP3_SP2_SP3	C[3,6]	O[3,4]	C	4:4:3:3:	4:5:4:1:	4:3:3:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[3,4,6]-4:C[4,4]-5:C[3,6]-4:H-1:	C[3,6]-4:C[5a]-3:C[5a]-3:	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H)	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	125.8660	0.000	1	125.8660	0.000	1	125.8660	0.000	1	125.8660	0.000	1	125.8660	0.000	1	125.8660	0.000	1
486	920	951	0:SP3_SP-NON_SP3	C[3,4,6]	O[3,4]	H	4:4:4:1:	4:5:4:1:	4:	C[4,4,6]-4:O[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4,4]-5:C[3,6]-4:H-1:	C[3,4,6]-4:	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H)	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H)	H(C[3,4,6]C[4,4,6]C[3,6]O[3,4])	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H){1|C<3>,1|H<2>,4|H<1>}	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,4,6]C[4,4,6]C[3,6]O[3,4])	104.8750	0.000	1	104.8750	0.000	1	104.8750	0.000	1	104.8750	0.000	1	104.8750	0.000	1	104.8750	0.000	1
486	922	951	0:SP3_SP-NON_SP3	C[3]	S[6]	H	4:4:3:1:	4:2:2:	4:	C[3]-4:C[3]-4:S[6]-3:H-1:	C[3]-4:N[6]-2:N[6]-2:	C[3]-4:	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H)	S[6](C[3]C[3]2H)(N[6]C[6])2	H(C[3]C[3]2S[6])	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H){2|C<3>}	S[6](C[3]C[3]2H)(N[6]C[6])2{1|N<2>,2|C<3>,4|H<1>}	H(C[3]C[3]2S[6])	117.7100	0.000	1	117.7100	0.000	1	117.7100	0.000	1	117.7100	0.000	1	117.7100	0.000	1	117.7100	0.000	1
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2	Br(C[3]C[3,5,5]2Br)	Br(C[3]C[3,5,5]2Br)	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2{1|C<3>,1|O<1>,2|C<4>,4|H<1>}	Br(C[3]C[3,5,5]2Br)	Br(C[3]C[3,5,5]2Br)	108.9080	0.000	1	108.4515	0.417	2	108.4515	0.417	2	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2	Br(C[3]C[3,5,5]2Br)	Br(C[3]C[3,5,5]2Br)	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2{2|C<3>,2|C<4>,4|H<1>}	Br(C[3]C[3,5,5]2Br)	Br(C[3]C[3,5,5]2Br)	107.9950	0.000	1	108.4515	0.417	2	108.4515	0.417	2	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2	Br(C[3]C[3,5]2Br)	Br(C[3]C[3,5]2Br)	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2{2|C<4>,3|H<1>}	Br(C[3]C[3,5]2Br)	Br(C[3]C[3,5]2Br)	110.7640	0.000	1	110.7640	0.000	1	110.7640	0.000	1	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	Br(C[3]C[3,5]C[3]Br)	Br(C[3]C[3,5]C[3]Br)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|N<3>,1|O<1>,4|C<3>}	Br(C[3]C[3,5]C[3]Br)	Br(C[3]C[3,5]C[3]Br)	109.7190	0.000	1	109.5950	0.012	3	109.5950	0.012	3	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	Br(C[3]C[3,5]C[3]Br)	Br(C[3]C[3,5]C[3]Br)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|O<1>,5|C<3>}	Br(C[3]C[3,5]C[3]Br)	Br(C[3]C[3,5]C[3]Br)	109.5330	0.023	2	109.5950	0.012	3	109.5950	0.012	3	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2{2|H<1>,4|C<4>}	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	106.0670	0.000	1	106.0670	0.000	1	108.8114	1.356	12	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2{3|C<4>,3|H<1>}	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	109.5335	0.134	2	109.5335	0.018	2	108.8114	1.356	12	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	108.7663	0.539	7	108.7663	0.290	7	108.8114	1.356	12	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(Br)2	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)2(Br)2{2|C<4>,4|H<1>}	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	108.3430	0.000	1	108.3430	0.000	1	108.8114	1.356	12	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2{1|C<3>,2|C<4>,2|H<1>}	Br(C[3]C[3,6]2Br)	Br(C[3]C[3,6]2Br)	110.8960	0.000	1	110.8960	0.000	1	108.8114	1.356	12	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<3>,2|C<4>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	107.3877	0.126	3	107.1283	0.090	6	107.1283	0.090	6	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<4>,2|C<3>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	106.7850	0.000	1	107.1283	0.090	6	107.1283	0.090	6	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	106.9110	0.051	2	107.1283	0.090	6	107.1283	0.090	6	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	Br(C[3]C[3,6]C[3]Br)	Br(C[3]C[3,6]C[3]Br)	109.5420	0.000	1	109.5420	0.000	1	109.5420	0.000	1	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	109.2670	0.389	2	109.2670	0.151	2	110.6564	2.356	21	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	109.4128	0.973	6	109.4128	0.946	6	110.6564	2.356	21	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2{1|H<1>,2|C<4>}	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	109.4520	0.000	1	109.4520	0.000	1	110.6564	2.356	21	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	109.6265	1.135	2	109.6265	1.288	2	110.6564	2.356	21	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2{2|C<3>}	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	110.7780	0.000	1	110.7780	0.000	1	110.6564	2.356	21	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	924	0:SP3_SP-NON_SP-NON	C[3]	Br	Br	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	Br(C[3]C[3]2Br)	Br(C[3]C[3]2Br)	112.1433	0.735	9	112.1433	0.541	9	110.6564	2.356	21	109.5279	2.983	46	109.5279	2.983	46	109.5279	2.983	46
486	924	930	0:SP3_SP-NON_SP2	C[3]	Br	C	4:3:3:1:	4:	4:3:1:	C[3]-4:N[3]-3:C-3:Br-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	Br(C[3]C[3]N[3]C)	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	Br(C[3]C[3]N[3]C)	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	106.6570	0.000	1	106.6570	0.000	1	106.6570	0.000	1	106.6570	0.000	1	110.6107	11.794	3	110.6107	11.794	3
486	924	930	0:SP3_SP-NON_SP2	C[3]	Br	C	4:4:3:1:	4:	4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	Br(C[3]C[3]2C)	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	Br(C[3]C[3]2C)	C(C[3]C[3]2Br)(H)(O)	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	112.5875	0.140	2	110.6107	11.794	3	110.6107	11.794	3
486	924	930	0:SP3_SP-NON_SP2	C[3]	Br	C	4:4:3:1:	4:	4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:	C[3]-4:O-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	Br(C[3]C[3]2C)	C(C[3]C[3]2Br)(O)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	Br(C[3]C[3]2C)	C(C[3]C[3]2Br)(O)2	112.3230	0.000	1	112.3230	0.000	1	112.3230	0.000	1	112.5875	0.140	2	110.6107	11.794	3	110.6107	11.794	3
486	924	951	0:SP3_SP-NON_SP-NON	C[3]	Br	H	4:4:1:1:	4:	4:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H)	Br(C[3]C[3,3x6]C[3,6,6]H)	H(C[3]C[3,3x6]C[3,6,6]Br)	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H){1|O<1>,2|H<1>,2|O<2>,6|C<4>}	Br(C[3]C[3,3x6]C[3,6,6]H)	H(C[3]C[3,3x6]C[3,6,6]Br)	111.8410	0.000	1	111.8410	0.000	1	111.8410	0.000	1	112.6538	11.670	4	112.6538	11.670	4	112.6538	11.670	4
486	924	951	0:SP3_SP-NON_SP-NON	C[3]	Br	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:Br-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H)	Br(C[3]C[3,6]2H)	H(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H){2|C<4>,4|H<1>}	Br(C[3]C[3,6]2H)	H(C[3]C[3,6]2Br)	108.2590	0.000	1	108.2590	0.000	1	108.2590	0.000	1	112.6538	11.670	4	112.6538	11.670	4	112.6538	11.670	4
486	924	951	0:SP3_SP-NON_SP-NON	C[3]	Br	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	Br(C[3]C[3]2H)	H(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	Br(C[3]C[3]2H)	H(C[3]C[3]2Br)	114.3980	0.000	1	114.3980	0.000	1	115.2575	1.477	2	112.6538	11.670	4	112.6538	11.670	4	112.6538	11.670	4
486	924	951	0:SP3_SP-NON_SP-NON	C[3]	Br	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	Br(C[3]C[3]2H)	H(C[3]C[3]2Br)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	Br(C[3]C[3]2H)	H(C[3]C[3]2Br)	116.1170	0.000	1	116.1170	0.000	1	115.2575	1.477	2	112.6538	11.670	4	112.6538	11.670	4	112.6538	11.670	4
486	924	962	0:SP3_SP-NON_SP2	C[3]	Br	O[3]	3:2:4:1:	4:	4:3:	C[3]-3:O[3]-2:C-4:Br-1:	C[3]-4:	C[3]-4:C[3]-3:	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	Br(C[3]C[3]O[3]C)	O[3](C[3]C[3]BrC)(C[3]C[3]C)	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	Br(C[3]C[3]O[3]C)	O[3](C[3]C[3]BrC)(C[3]C[3]C)	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	3:3:3:3:	4:3:1:	4:2:1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C(C[3]C[3]2C)(CC[6a]H)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C(C[3]C[3]2C)(CC[6a]H)(H)	C(C[3]C[3]2C)(OC)(O)	118.7330	0.000	1	118.7330	0.000	1	118.7330	0.000	1	118.7330	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:2:3:3:	4:2:1:	4:2:1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2	C(C[3]C[3]O[3]C)(OC)(O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2{2|C<3>}	C(C[3]C[3]O[3]C)(OC)(O)	C(C[3]C[3]O[3]C)(OC)(O)	117.6950	0.010	2	117.6950	0.000	2	117.6950	0.000	2	117.6950	0.000	2	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:2:3:3:	4:4:1:	4:2:1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:C[3]-4:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C(C[3]C[3]O[3]C)(OC)(O)	116.8490	0.520	2	116.8490	0.271	2	116.8490	0.271	2	116.8490	0.271	2	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	116.2185	0.605	2	116.2185	0.366	2	116.2185	0.366	2	116.3510	5.632	7	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	C(C[3]C[3]N[3]C)(OC)(O)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	C(C[3]C[3]N[3]C)(OC)(O)	C(C[3]C[3]N[3]C)(OC)(O)	117.6808	0.509	4	117.6808	0.259	4	116.4040	8.345	5	116.3510	5.632	7	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	C(C[3]C[3]N[3]C)(OC)(O)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	C(C[3]C[3]N[3]C)(OC)(O)	C(C[3]C[3]N[3]C)(OC)(O)	111.2970	0.000	1	111.2970	0.000	1	116.4040	8.345	5	116.3510	5.632	7	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:3:3:3:	4:3:3:	4:2:1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:C[6a]-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C(C[3]C[3]N[3]C)(OC)(O)	119.2500	0.000	1	119.2500	0.000	1	119.2500	0.000	1	119.2500	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	117.4925	0.030	2	117.4925	0.001	2	117.9720	0.690	3	117.9720	0.690	3	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	118.9310	0.000	1	118.9310	0.000	1	117.9720	0.690	3	117.9720	0.690	3	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(OC)(O)	115.4080	0.000	1	115.4080	0.000	1	115.5617	2.207	3	115.5617	2.207	3	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(OC)(O)	115.6385	2.092	2	115.6385	4.378	2	115.5617	2.207	3	115.5617	2.207	3	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(NC[6a]H)(O)	120.1270	0.000	1	120.1270	0.000	1	120.1270	0.000	1	120.1270	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)2(O)	123.5940	0.000	1	123.5940	0.000	1	123.5940	0.000	1	123.5940	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	3:4:2:	4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C-2:	C[3]-4:H-1:O-1:	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C(C[3]C[3]2C)(H)(O)	119.3550	0.000	1	119.3550	0.000	1	119.3550	0.000	1	119.3550	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2	C(C[3]C[3,5,6,6]2C)(OC)(O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2{2|C<4>,6|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	113.4010	0.307	2	113.4010	0.094	2	113.0444	3.136	16	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	C(C[3]C[3,5,6,6]2C)(OC)(O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	112.7633	2.222	10	112.7633	4.937	10	113.0444	3.136	16	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	C(C[3]C[3,5,6,6]2C)(OC)(O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	113.5687	0.350	4	113.5687	0.123	4	113.0444	3.136	16	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	C(C[3]C[3,5]2C)(OC)(O)	C(C[3]C[3,5]2C)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	C(C[3]C[3,5]2C)(OC)(O)	C(C[3]C[3,5]2C)(OH)(O)	114.0230	0.000	1	114.0230	0.000	1	112.8765	2.629	2	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2	C(C[3]C[3,5]2C)(OC)(O)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[3]C[3,5]2C)(OC)(O)	C(C[3]C[3,5]2C)(OC)(O)	111.7300	0.000	1	111.7300	0.000	1	112.8765	2.629	2	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C(C[3]C[3,5]C[3]C)(OC)(O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	C(C[3]C[3,5]C[3]C)(OC)(O)	111.1890	0.000	1	110.6955	0.487	2	110.6955	0.487	2	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C(C[3]C[3,5]C[3]C)(OC)(O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	C(C[3]C[3,5]C[3]C)(OC)(O)	110.2020	0.000	1	110.6955	0.487	2	110.6955	0.487	2	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:N-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	C(C[3]C[3]2C)(NN)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	C(C[3]C[3]2C)(NN)(H)	C(C[3]C[3]2C)(OC)(O)	116.0400	0.000	1	116.0400	0.000	1	116.0400	0.000	1	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	112.8360	0.000	1	112.8360	0.000	1	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	121.3805	1.785	2	121.3805	3.188	2	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OH)(O)	119.3653	3.559	3	119.3653	12.666	3	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OC[5])(O)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OC[5])(O)	C(C[3]C[3]2C)(OH)(O)	119.8320	3.211	4	119.8320	10.312	4	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	112.7910	0.000	1	112.7910	0.000	1	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	115.2800	0.000	1	115.2800	0.000	1	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	114.5450	0.000	1	114.5450	0.000	1	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	115.7566	0.332	7	115.7566	0.110	7	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	112.7060	0.000	1	112.7060	0.000	1	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	116.5457	2.387	7	116.5457	5.698	7	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	114.5800	2.905	3	114.5800	8.437	3	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(OC)(O)	120.6440	0.000	1	120.6440	0.000	1	116.8388	9.780	32	115.2969	10.870	53	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)2(O)	119.5600	0.000	1	119.5600	0.000	1	119.5600	0.000	1	119.5600	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:2:2:	4:2:2:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-2:	C[3]-4:O-2:O-2:	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OSn)(OC)	C(C[3]C[3]2C)(OSn)(OC)	C[3](C[3]C[3]HH)2(COO)2	C(C[3]C[3]2C)(OSn)(OC)	C(C[3]C[3]2C)(OSn)(OC)	118.4870	0.000	1	118.4870	0.000	1	118.4870	0.000	1	118.4870	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	C(C[3]C[3,6]2C)(CCH)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	C(C[3]C[3,6]2C)(CCH)(H)	C(C[3]C[3,6]2C)(OC)(O)	118.6150	0.000	1	118.6150	0.000	1	118.6150	0.000	1	119.9231	2.085	10	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C-3:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(CCO)(COO)	C(C[3]C[3]2C)(CCH)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	C(C[3]C[3]2C)(CCH)(O)	C(C[3]C[3]2C)(OC)(O)	120.6600	0.000	1	120.6600	0.000	1	120.6600	0.000	1	119.9231	2.085	10	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:N-3:O-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	C(C[3]C[3]2C)(NC[6a]H)(O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	C(C[3]C[3]2C)(NC[6a]H)(O)	C(C[3]C[3]2C)(OC)(O)	119.9945	1.534	8	119.9945	2.353	8	119.9945	2.353	8	119.9231	2.085	10	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:1:	4:4:2:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:N-3:O-1:	C[3]-4:C-4:N-2:	C[3](C[3]C[3]HH)2(CCN)(CNO)	C(C[3]C[3]2C)(NC[6a]H)(O)	C(C[3]C[3]2C)(CH3)(NO)	C[3](C[3]C[3]HH)2(CCN)(CNO)	C(C[3]C[3]2C)(NC[6a]H)(O)	C(C[3]C[3]2C)(CH3)(NO)	123.9560	0.000	1	123.9560	0.000	1	123.9560	0.000	1	123.9560	0.000	1	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:2:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:C-3:O-2:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C(C[3]C[3,5]C[3]C)(OC)(O)	118.4160	0.000	1	118.4160	0.000	1	118.4160	0.000	1	116.0393	12.763	3	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:2:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3]-4:C-3:O-2:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	C(C[3]C[3,6]2C)(CCH)(OSi)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	C(C[3]C[3,6]2C)(CCH)(OSi)	C(C[3]C[3,6]2C)(OC)(O)	114.8510	4.130	2	114.8510	17.053	2	114.8510	17.053	2	116.0393	12.763	3	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:3:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:C[6a]-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C(C[3]C[3,5]C[3]C)(OC)(O)	114.2470	0.925	2	114.2470	0.855	2	114.2470	0.855	2	114.2470	0.855	2	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:C-4:O-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C(C[3]C[3,5]C[3]C)(CH3)(O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(CH3)(O)	C(C[3]C[3,5]C[3]C)(OC)(O)	114.1245	0.142	2	114.1245	0.020	2	114.1245	0.020	2	114.1245	0.020	2	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[3]-4:C[3,6]-4:C-3:C-3:	C[3]-4:C-4:O-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2	C(C[3]C[3,6]C[3]C)(CH3)(O)	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2{2|C<3>,2|N<3>,2|O<1>}	C(C[3]C[3,6]C[3]C)(CH3)(O)	C(C[3]C[3,6]C[3]C)(CH3)(O)	107.0800	0.000	1	107.0800	0.000	1	107.0800	0.000	1	108.1200	2.163	2	116.2731	12.054	98	116.2731	12.054	98
486	930	930	0:SP3_SP2_SP2	C[3]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C-4:O-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	C(C[3]C[3]2C)(CH3)(O)	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	C(C[3]C[3]2C)(CH3)(O)	C(C[3]C[3]2C)(CH3)(O)	109.1600	0.000	1	109.1600	0.000	1	109.1600	0.000	1	108.1200	2.163	2	116.2731	12.054	98	116.2731	12.054	98
486	930	944	0:SP3_SP-NON_SP2	C[3]	C	I	4:3:3:1:	4:3:1:	4:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	I(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	I(C[3]C[3,5]N[3,5]C)	107.8430	0.000	1	107.8430	0.000	1	107.8430	0.000	1	107.8430	0.000	1	107.8430	0.000	1	107.8430	0.000	1
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:2:3:1:	3:4:1:	4:	C[3]-3:N[3]-2:C-3:H-1:	N[5a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	H(C[3]C[3]N[3]C)	119.2100	0.000	1	119.2100	0.000	1	119.2100	0.000	1	119.2100	0.000	1	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:2:3:1:	4:2:1:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-4:N-2:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	C(C[3]C[3]N[3]H)(NN)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(NN)(O)	H(C[3]C[3]N[3]C)	116.9860	0.000	1	116.9860	0.000	1	116.9860	0.000	1	115.9975	15.895	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:2:3:1:	4:2:1:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C(C[3]C[3]N[3]H)(OC[6a])(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(OC[6a])(O)	H(C[3]C[3]N[3]C)	118.2290	0.000	1	118.2290	0.000	1	118.4455	0.094	2	115.9975	15.895	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:2:3:1:	4:2:1:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C(C[3]C[3]N[3]H)(OH)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(OH)(O)	H(C[3]C[3]N[3]C)	118.6620	0.000	1	118.6620	0.000	1	118.4455	0.094	2	115.9975	15.895	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:2:3:1:	4:2:1:	4:	O[3]-3:H[3]-2:C-3:H-1:	C[3]-4:O-2:H-1:	C[3]-4:	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	C(C[3]H[3]O[3]H)(OC[6])(H)	H(C[3]H[3]O[3]C)	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	C(C[3]H[3]O[3]H)(OC[6])(H)	H(C[3]H[3]O[3]C)	110.1130	0.000	1	110.1130	0.000	1	110.1130	0.000	1	115.9975	15.895	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:2:3:1:	4:3:1:	4:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	C(C[3]C[3]N[3]H)(CHN)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(CHN)(O)	H(C[3]C[3]N[3]C)	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:3:3:1:	4:3:1:	4:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3])2(CCH)(H)	C(C[3]C[3]2H)(CPtH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	C(C[3]C[3]2H)(CPtH)(H)	H(C[3]C[3]2C)	115.9613	0.600	3	115.9613	0.360	3	115.9613	0.360	3	116.6405	2.085	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:3:3:1:	4:3:1:	4:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3]-4:	C[3](C[3]C[3]H)2(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]H)2(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	118.6780	0.000	1	118.6780	0.000	1	118.6780	0.000	1	116.6405	2.085	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:4:3:1:	4:2:1:	4:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	116.5125	1.114	2	116.5125	1.240	2	116.5125	1.240	2	116.5125	1.240	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:4:3:1:	4:3:1:	4:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[3]N[3]H)(CCH)(H)	H(C[3]C[3]N[3]C)	113.2330	0.000	1	113.2330	0.000	1	113.2330	0.000	1	113.8000	0.643	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	3:4:3:1:	4:3:1:	4:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]N[3]C)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]N[3]C)	114.3670	0.000	1	114.3670	0.000	1	114.3670	0.000	1	113.8000	0.643	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:N-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	H(C[3]C[3,5]O[3]C)	115.9050	0.000	1	115.9050	0.000	1	115.9050	0.000	1	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	C(C[3]C[3,5]O[3]H)(OC)(O)	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(OC)(O)	H(C[3]C[3,5]O[3]C)	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	C(C[3]C[3,6]O[3]H)(OC)(O)	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H){1|C<3>,5|C<4>}	C(C[3]C[3,6]O[3]H)(OC)(O)	H(C[3]C[3,6]O[3]C)	112.9140	0.000	1	112.9140	0.000	1	113.3445	0.371	2	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	C(C[3]C[3,6]O[3]H)(OC)(O)	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	C(C[3]C[3,6]O[3]H)(OC)(O)	H(C[3]C[3,6]O[3]C)	113.7750	0.000	1	113.7750	0.000	1	113.3445	0.371	2	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	C(C[3]C[3]O[3]H)(OC)(O)	H(C[3]C[3]O[3]C)	115.5000	0.392	2	115.5000	0.153	2	117.0482	4.822	9	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC[6])(O)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	C(C[3]C[3]O[3]H)(OC[6])(O)	H(C[3]C[3]O[3]C)	116.6320	0.000	1	116.6320	0.000	1	117.0482	4.822	9	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	H(C[3]C[3]O[3]C)	117.6337	2.506	6	117.6337	6.280	6	117.0482	4.822	9	116.0395	6.274	13	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]O[3]C)	116.9210	1.652	2	116.9210	2.728	2	116.9210	2.728	2	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C(C[3]C[3,5]O[3]H)(NCC)(O)	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NCC)(O)	H(C[3]C[3,5]O[3]C)	116.3145	0.873	2	116.3145	0.763	2	116.4200	0.286	4	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	H(C[3]C[3,5]O[3]C)	116.5255	0.227	2	116.5255	0.052	2	116.4200	0.286	4	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]O[3]H)(CCH)(H)	H(C[3]C[3]O[3]C)	115.5250	0.000	1	115.5250	0.000	1	116.1247	0.591	3	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	H(C[3]C[3]O[3]C)	116.9910	0.000	1	116.9910	0.000	1	116.1247	0.591	3	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	H(C[3]C[3]O[3]C)	115.8580	0.000	1	115.8580	0.000	1	116.1247	0.591	3	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCC)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCC)(O)	H(C[3]C[3]O[3]C)	115.6233	0.149	3	115.6233	0.022	3	115.6233	0.022	3	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[5a]-3:O-1:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	H(C[3]C[3]O[3]C)	115.4480	0.000	1	115.4480	0.000	1	115.4480	0.000	1	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	116.1970	0.187	2	116.1970	0.035	2	116.8056	1.137	21	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	117.4255	0.826	13	117.4255	0.682	13	116.8056	1.137	21	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	115.5020	0.210	5	115.5020	0.044	5	116.8056	1.137	21	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]O[3]C)	116.4820	0.000	1	116.4820	0.000	1	116.8056	1.137	21	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	H(C[3]C[3]O[3]C)	115.2232	0.547	9	115.2232	0.299	9	116.0027	2.089	13	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	H(C[3]C[3]O[3]C)	117.0765	0.561	2	117.0765	0.314	2	116.0027	2.089	13	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	H(C[3]C[3]O[3]C)	118.4365	1.654	2	118.4365	2.735	2	116.0027	2.089	13	116.4078	1.339	47	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:3:4:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:C-4:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	H(C[3]C[3]O[3]C)	116.0775	0.087	2	116.0775	0.008	2	116.0775	0.008	2	116.0775	0.008	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCHH)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCHH)(O)	H(C[3]C[3]O[3]C)	115.4980	0.000	1	115.4980	0.000	1	115.7433	0.054	3	115.3664	0.305	5	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CH3)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CH3)(O)	H(C[3]C[3]O[3]C)	115.8660	0.132	2	115.8660	0.017	2	115.7433	0.054	3	115.3664	0.305	5	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	H(C[3]C[3]O[3]C)	114.8010	0.218	2	114.8010	0.047	2	114.8010	0.047	2	115.3664	0.305	5	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:2:3:1:	4:4:3:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:Si-4:C-3:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	H(C[3]C[3]O[3]C)	116.7770	2.797	2	116.7770	7.825	2	116.7770	7.825	2	116.7770	7.825	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	C(C[3]C[3,5]N[3,5]H)(OC)(O)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[3]C[3,5]N[3,5]H)(OC)(O)	H(C[3]C[3,5]N[3,5]C)	115.6310	0.000	1	115.6310	0.000	1	115.6310	0.000	1	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3,5]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	C(C[3]C[3,5]N[3]H)(OC)(O)	H(C[3]C[3,5]N[3]C)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]N[3]H)(OC)(O)	H(C[3]C[3,5]N[3]C)	115.0905	1.447	2	115.0905	2.095	2	115.0905	2.095	2	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N-2:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	C(C[3]C[3]N[3]H)(NN)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	C(C[3]C[3]N[3]H)(NN)(H)	H(C[3]C[3]N[3]C)	113.2130	0.000	1	113.2130	0.000	1	113.2130	0.000	1	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	C(C[3]C[3]N[3]H)(OH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(OH)(H)	H(C[3]C[3]N[3]C)	110.2230	0.000	1	110.2230	0.000	1	110.2230	0.000	1	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	116.3160	0.000	1	116.3160	0.000	1	116.3468	0.385	6	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	116.0310	0.000	1	116.0310	0.000	1	116.3468	0.385	6	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	116.1870	1.170	2	116.1870	1.368	2	116.3468	0.385	6	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	116.9830	0.000	1	116.9830	0.000	1	116.3468	0.385	6	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:2:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	H(C[3]C[3]N[3]C)	116.3770	0.000	1	116.3770	0.000	1	116.3468	0.385	6	115.2117	4.084	11	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	H(C[3]C[3,5]N[3,5]C)	115.7020	0.000	1	115.7020	0.000	1	115.7020	0.000	1	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]N[3,5]C)	114.0330	1.563	2	114.0330	2.442	2	116.1728	4.714	5	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]N[3,5]C)	118.0320	0.168	2	118.0320	0.028	2	116.1728	4.714	5	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]N[3,5]C)	116.7340	0.000	1	116.7340	0.000	1	116.1728	4.714	5	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3,6]-4:N[3,6]-3:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]N[3,6]C)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]N[3,6]C)	117.1700	0.000	1	117.1700	0.000	1	117.1700	0.000	1	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C(C[3]C[3]2H)(CSiH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CSiH)(H)	H(C[3]C[3]2C)	115.6800	0.000	1	115.6800	0.000	1	115.6800	0.000	1	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	C(C[3]C[3]N[3]H)(CCH)(H)	H(C[3]C[3]N[3]C)	116.9680	0.000	1	116.9680	0.000	1	115.2517	2.210	3	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	H(C[3]C[3]N[3]C)	114.3800	0.000	1	114.3800	0.000	1	115.2517	2.210	3	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	H(C[3]C[3]N[3]C)	114.4070	0.000	1	114.4070	0.000	1	115.2517	2.210	3	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:C[6]-3:O-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	H(C[3]C[3]N[3]C)	119.8770	0.000	1	119.8770	0.000	1	119.8770	0.000	1	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3]N[3]C)	115.6290	0.000	1	115.6290	0.000	1	115.6290	0.000	1	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	H(C[3]C[3]N[3]C)	116.9180	0.000	1	116.9180	0.000	1	114.7762	1.455	5	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	C(C[3]C[3]N[3]H)(NCH)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	C(C[3]C[3]N[3]H)(NCH)(O)	H(C[3]C[3]N[3]C)	114.2407	0.168	4	114.2407	0.028	4	114.7762	1.455	5	115.8088	3.205	18	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:3:2:	4:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C(C[3]C[3]2H)(CC[6a]H)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(OC)	H(C[3]C[3]2C)	110.9580	0.000	1	110.9580	0.000	1	110.9580	0.000	1	110.9580	0.000	1	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:3:3:1:	4:4:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	C(C[3]C[3]N[3]H)(CC3)(O)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(CC3)(O)	H(C[3]C[3]N[3]C)	116.9470	0.000	1	116.9470	0.000	1	116.9470	0.000	1	116.9470	0.000	1	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:3:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	H(C[3]C[3]2C)	112.5687	0.606	20	112.5687	0.367	20	112.5687	0.367	20	112.5687	0.367	20	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	N[5a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	H(C[3]C[3,5,6]2C)	118.2920	0.000	1	118.2920	0.000	1	118.2920	0.000	1	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	N[5a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	H(C[3]C[3,5]2C)	118.1790	0.000	1	118.1790	0.000	1	118.1790	0.000	1	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	N[5a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	H(C[3]C[3,6,6]2C)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	H(C[3]C[3,6,6]2C)	118.0085	0.279	2	118.0085	0.078	2	118.0085	0.078	2	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C[3]-4:I-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCI)(H)	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCI)(H)	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	H(C[3]C[3]2C)	115.5310	0.000	1	115.5310	0.000	1	115.5310	0.000	1	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	H(C[3]C[3]2C)	116.6565	0.446	2	116.6565	0.199	2	116.6565	0.199	2	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.8595	0.659	4	116.8595	0.434	4	116.0182	1.008	8	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.1770	0.172	4	115.1770	0.030	4	116.0182	1.008	8	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.3550	0.000	1	116.3550	0.000	1	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.5037	0.511	3	116.5037	0.261	3	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.5215	0.197	2	116.5215	0.039	2	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	114.4840	0.000	1	114.4840	0.000	1	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.1195	1.172	11	116.1195	1.375	11	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.8220	0.317	2	116.8220	0.100	2	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.4065	0.429	4	115.4065	0.184	4	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.8154	0.655	7	115.8154	0.429	7	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.5693	1.283	3	115.5693	1.647	3	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.3790	0.662	5	116.3790	0.439	5	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.5735	2.129	4	115.5735	4.534	4	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.2390	0.000	1	115.2390	0.000	1	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	115.3900	0.000	1	115.3900	0.000	1	115.9602	1.044	45	116.1282	1.212	60	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	H(C[3]C[3]2C)	115.7250	0.000	1	115.7250	0.000	1	115.7250	0.000	1	115.7250	0.000	1	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	H(C[3]C[3]2C)	115.1410	0.000	1	115.1410	0.000	1	115.1410	0.000	1	114.0528	1.067	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-3:C[3]-4:N[5]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	H(C[3]C[3]2C)	114.6530	0.000	1	114.6530	0.000	1	114.6530	0.000	1	114.0528	1.067	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	H(C[3]C[3]2C)	112.8690	0.000	1	112.8690	0.000	1	112.8690	0.000	1	114.0528	1.067	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	H(C[3]C[3]2C)	113.5480	0.000	1	113.5480	0.000	1	113.5480	0.000	1	114.0528	1.067	4	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	3:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	H(C[3]C[3]2C)	114.3320	0.499	2	114.3320	0.249	2	114.3320	0.249	2	114.3320	0.249	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:1:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:H-1:O-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	C(C[3]C[3,6]C[3]H)(H)(O)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	C(C[3]C[3,6]C[3]H)(H)(O)	H(C[3]C[3,6]C[3]C)	115.4000	0.000	1	115.4000	0.000	1	115.4000	0.000	1	114.8635	0.623	10	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:H-1:O-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CHO)(H)	C(C[3]C[3]2H)(H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CHO)(H)	C(C[3]C[3]2H)(H)(O)	H(C[3]C[3]2C)	116.1065	0.107	2	116.1065	0.011	2	115.7473	0.393	3	114.8635	0.623	10	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:H-1:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	C(C[3]C[3]2H)(H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	C(C[3]C[3]2H)(H)(O)	H(C[3]C[3]2C)	115.0290	0.000	1	115.0290	0.000	1	115.7473	0.393	3	114.8635	0.623	10	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-1:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(O)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(O)2	H(C[3]C[3]2C)	114.3322	0.314	6	114.3322	0.099	6	114.3322	0.099	6	114.8635	0.623	10	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	B[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	C(C[3]B[3]C[3]H)(OC)(O)	H(C[3]B[3]C[3]C)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	C(C[3]B[3]C[3]H)(OC)(O)	H(C[3]B[3]C[3]C)	114.3869	1.299	8	114.3869	1.687	8	114.3869	1.687	8	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C[3]-4:N-2:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	C(C[3]C[3,4]2H)(NC)(H)	H(C[3]C[3,4]2C)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	C(C[3]C[3,4]2H)(NC)(H)	H(C[3]C[3,4]2C)	113.6930	0.000	1	113.6930	0.000	1	113.6930	0.000	1	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	114.5260	0.168	2	114.3121	0.426	7	114.3121	0.426	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	114.9710	0.000	1	114.3121	0.426	7	114.3121	0.426	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	114.3790	0.403	2	114.3121	0.426	7	114.3121	0.426	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	C(C[3]C[3,5,6]2H)(OC)(O)	H(C[3]C[3,5,6]2C)	113.7020	1.041	2	114.3121	0.426	7	114.3121	0.426	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	C(C[3]C[3,5]2H)(OH)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C(C[3]C[3,5]2H)(OH)(O)	H(C[3]C[3,5]2C)	113.6850	0.000	1	113.6850	0.000	1	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	113.5490	0.000	1	113.5490	0.000	1	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	115.1040	0.000	1	114.4505	0.854	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	113.7970	0.000	1	114.4505	0.854	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	118.1100	0.000	1	115.1745	17.234	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	112.2390	0.000	1	115.1745	17.234	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	117.0010	0.000	1	117.1265	0.032	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	117.2520	0.000	1	117.1265	0.032	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	C(C[3]C[3,5]2H)(OH)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	C(C[3]C[3,5]2H)(OH)(O)	H(C[3]C[3,5]2C)	118.3450	0.000	1	118.3450	0.000	1	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	116.0390	0.000	2	116.0390	0.000	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	117.9870	0.000	1	117.9870	0.000	1	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[3]C[3,5]2H)(OC)(O)	H(C[3]C[3,5]2C)	117.1575	1.040	2	117.1575	1.082	2	115.9616	3.952	14	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	115.7960	0.000	1	115.7960	0.000	1	115.6029	0.084	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	115.1070	0.000	1	115.1070	0.000	1	115.6029	0.084	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	115.6020	0.310	2	115.6020	0.096	2	115.6029	0.084	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	H(C[3]C[3,5]C[3]C)	115.7043	0.214	3	115.7043	0.046	3	115.6029	0.084	7	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	C(C[3]C[3,6,6]2H)(OH)(O)	H(C[3]C[3,6,6]2C)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	C(C[3]C[3,6,6]2H)(OH)(O)	H(C[3]C[3,6,6]2C)	115.8685	0.554	4	115.8685	0.307	4	115.8685	0.307	4	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]2H)2(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	116.0480	0.000	1	116.0480	0.000	1	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	117.0750	0.000	1	116.6100	0.430	3	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	116.8950	0.000	1	116.6100	0.430	3	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	115.8600	0.000	1	116.6100	0.430	3	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	117.2880	0.000	1	117.1805	0.023	2	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	117.0730	0.000	1	117.1805	0.023	2	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	115.8600	0.000	1	115.8600	0.000	1	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	114.8125	0.144	2	114.8125	0.021	2	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	116.6200	0.000	1	116.6200	0.000	1	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3]C[3,6]2H)(OH)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C(C[3]C[3,6]2H)(OH)(O)	H(C[3]C[3,6]2C)	116.8463	0.960	3	116.8463	0.921	3	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	H(C[3]C[3,6]2C)	114.1315	0.288	2	114.1315	0.083	2	116.0764	1.357	15	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	C(C[3]C[3,6]C[3]H)(OC)(O)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	C(C[3]C[3,6]C[3]H)(OC)(O)	H(C[3]C[3,6]C[3]C)	112.7160	0.000	1	112.7160	0.000	1	114.2123	1.705	3	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	C(C[3]C[3,6]C[3]H)(OC)(O)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	C(C[3]C[3,6]C[3]H)(OC)(O)	H(C[3]C[3,6]C[3]C)	114.9605	0.226	2	114.9605	0.051	2	114.2123	1.705	3	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	C(C[3]C[3,6]C[3]H)(OC)(O)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	C(C[3]C[3,6]C[3]H)(OC)(O)	H(C[3]C[3,6]C[3]C)	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C(C[3]C[3]2H)(NC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C(C[3]C[3]2H)(NC)(O)	H(C[3]C[3]2C)	114.7900	0.000	1	114.7900	0.000	1	114.7900	0.000	1	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	113.8898	1.609	29	113.8898	2.589	29	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC[5,6])(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC[5,6])(O)	H(C[3]C[3]2C)	111.9920	1.525	2	111.9920	2.324	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC[5])(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC[5])(O)	H(C[3]C[3]2C)	112.9265	0.442	2	112.9265	0.195	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	115.3530	1.574	2	115.3530	2.478	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CC)2(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)2(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	113.9480	0.000	1	113.9480	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CC)2(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)2(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	111.6420	0.000	1	111.6420	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	116.2743	0.621	3	116.2743	0.386	3	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC[6a])(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC[6a])(O)	H(C[3]C[3]2C)	116.3940	0.000	1	116.3940	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	116.0517	0.519	3	116.0517	0.270	3	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	114.6030	0.000	1	114.6030	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CH)2(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	116.6670	0.153	2	116.6670	0.023	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	114.5450	2.741	2	114.5450	7.512	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	114.3245	0.520	4	114.3245	0.271	4	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	115.3220	0.000	1	115.3220	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	116.9740	0.000	1	116.9740	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	115.9436	0.164	11	115.9436	0.027	11	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(COO)(H)	C(C[3]C[3]2H)(ON)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(COO)(H)	C(C[3]C[3]2H)(ON)(O)	H(C[3]C[3]2C)	117.3800	0.242	2	117.3800	0.058	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	117.9720	0.000	1	117.9720	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	115.1590	0.000	1	115.1590	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC[6a])(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OC[6a])(O)	H(C[3]C[3]2C)	116.2070	0.000	1	116.2070	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	116.3995	0.076	2	116.3995	0.006	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	116.1760	0.004	2	116.1760	0.000	2	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	116.7470	0.608	3	116.7470	0.370	3	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OH)(O)	H(C[3]C[3]2C)	114.9150	2.672	3	114.9150	7.141	3	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(ON[5])(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(ON[5])(O)	H(C[3]C[3]2C)	117.4530	0.000	1	117.4530	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(OC)(O)	H(C[3]C[3]2C)	117.0260	0.000	1	117.0260	0.000	1	114.9762	3.135	83	115.1482	2.724	144	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[3]C[3]HH)2(CCC)(H)	C(C[3]C[3]2H)(CC)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCC)(H)	C(C[3]C[3]2H)(CC)(CN)	H(C[3]C[3]2C)	115.4510	0.000	1	115.4510	0.000	1	115.4510	0.000	1	115.2013	0.050	3	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-2:N-2:	C[3]-4:	C[3](C[3]C[3]HH)2(CNN)(H)	C(C[3]C[3]2H)(NC[6a])(NC)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNN)(H)	C(C[3]C[3]2H)(NC[6a])(NC)	H(C[3]C[3]2C)	115.0765	0.076	2	115.0765	0.006	2	115.0765	0.006	2	115.2013	0.050	3	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:2:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:Se-2:C-3:	C[3]-4:	C[3](C[3]C[3]HH)2(CSeC)(H)	C(C[3]C[3]2H)(SeC[6a])(CHS)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CSeC)(H)	C(C[3]C[3]2H)(SeC[6a])(CHS)	H(C[3]C[3]2C)	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H)	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5,6,6]2C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H){8|C<3>}	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5,6,6]2C)	114.9110	0.000	2	114.9110	0.000	2	114.9110	0.000	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	C(C[3]C[3,5]2H)(CHH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C(C[3]C[3,5]2H)(CHH)(H)	H(C[3]C[3,5]2C)	115.2930	0.000	1	115.2930	0.000	1	114.0876	1.478	5	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(H)	H(C[3]C[3,5]2C)	114.0240	0.000	1	114.3300	0.187	2	114.0876	1.478	5	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(H)	H(C[3]C[3,5]2C)	114.6360	0.000	1	114.3300	0.187	2	114.0876	1.478	5	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[3]C[3,5]2H)(CCH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[3]C[3,5]2H)(CCH)(H)	H(C[3]C[3,5]2C)	112.0750	0.000	1	113.2425	2.726	2	114.0876	1.478	5	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[3]C[3,5]2H)(CCH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[3]C[3,5]2H)(CCH)(H)	H(C[3]C[3,5]2C)	114.4100	0.000	1	113.2425	2.726	2	114.0876	1.478	5	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]2C)	116.4310	0.000	1	116.4310	0.000	1	114.9415	4.437	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H){2|N<3>,2|O<1>,4|C<3>}	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]2C)	113.4520	0.000	1	113.4520	0.000	1	114.9415	4.437	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	H(C[3]C[3,5]2C)	116.2840	0.000	1	116.2840	0.000	1	116.2840	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3,6]C)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3,6]C)	113.3450	0.000	1	113.3450	0.000	1	113.3450	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	C(C[3]C[3,5]C[3]H)(CHH)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(CHH)(H)	H(C[3]C[3,5]C[3]C)	114.7603	0.161	3	114.7603	0.026	3	114.7603	0.026	3	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	C(C[3]C[3,5]C[3]H)(COO)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(COO)(O)	H(C[3]C[3,5]C[3]C)	115.5920	0.065	2	115.5920	0.004	2	115.5920	0.004	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	115.3390	0.000	1	115.3390	0.000	1	114.1912	1.824	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	115.0420	0.000	1	115.0420	0.000	1	114.1912	1.824	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	112.8005	0.643	2	112.8005	0.413	2	114.1912	1.824	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	112.5520	0.000	1	112.5520	0.000	1	114.1912	1.824	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,5]C[3]C)	114.9987	0.949	3	114.9987	0.901	3	114.1912	1.824	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	C(C[3]C[3,5]C[3]H)(NCH)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(NCH)(O)	H(C[3]C[3,5]C[3]C)	114.8065	0.353	2	114.8065	0.125	2	114.8065	0.125	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C(C[3]C[3,6]2H)(CC[5]H)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	C(C[3]C[3,6]2H)(CC[5]H)(H)	H(C[3]C[3,6]2C)	113.3990	0.000	1	113.3990	0.000	1	113.8738	1.732	4	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C(C[3]C[3,6]2H)(CHH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[3]C[3,6]2H)(CHH)(H)	H(C[3]C[3,6]2C)	114.1210	0.000	1	114.1210	0.000	1	113.8738	1.732	4	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	C(C[3]C[3,6]2H)(CHH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[3]C[3,6]2H)(CHH)(H)	H(C[3]C[3,6]2C)	115.5500	0.000	1	115.5500	0.000	1	113.8738	1.732	4	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	C(C[3]C[3,6]2H)(CHN)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(CHN)(H)	H(C[3]C[3,6]2C)	112.4250	0.000	1	112.4250	0.000	1	113.8738	1.732	4	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]2C)	120.5280	0.000	1	118.9175	5.187	2	118.9175	5.187	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]2C)	117.3070	0.000	1	118.9175	5.187	2	118.9175	5.187	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	C(C[3]C[3,5]C[3]H)(NHN)(O)	H(C[3]C[3,5]C[3]C)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(NHN)(O)	H(C[3]C[3,5]C[3]C)	114.8980	0.000	1	114.8980	0.000	1	114.8980	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	C(C[3]C[3,6]C[3]H)(CHH)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	C(C[3]C[3,6]C[3]H)(CHH)(H)	H(C[3]C[3,6]C[3]C)	113.3080	0.000	1	113.3080	0.000	1	113.3080	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	H(C[3]C[3,6]C[3]C)	114.7190	0.000	1	114.7190	0.000	1	114.7190	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	C(C[3]C[3,6]C[3]H)(NCC)(O)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	C(C[3]C[3,6]C[3]H)(NCC)(O)	H(C[3]C[3,6]C[3]C)	114.5810	0.000	1	114.5810	0.000	1	114.5810	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCC)(H)	H(C[3]C[3]2C)	114.7879	0.469	15	114.7879	0.220	15	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCF)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCF)(H)	H(C[3]C[3]2C)	108.8460	0.000	1	108.8460	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	114.3050	0.000	1	114.3050	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CC[6]C)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CC[6]C)(H)	H(C[3]C[3]2C)	114.3010	0.000	1	114.3010	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCl2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCl2)(H)	H(C[3]C[3]2C)	114.5985	0.025	2	114.5985	0.001	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CClC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CClC)(H)	H(C[3]C[3]2C)	114.1057	0.406	9	114.1057	0.165	9	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CHH)(H)	H(C[3]C[3]2C)	114.6015	0.039	2	114.6015	0.002	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	114.7910	0.000	2	114.7910	0.000	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	115.3630	0.978	3	115.3630	0.956	3	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CB[5]C)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CB[5]C)(H)	H(C[3]C[3]2C)	114.2230	0.065	2	114.2230	0.004	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	114.0631	0.145	19	114.0631	0.021	19	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	H(C[3]C[3]2C)	113.9172	0.156	16	113.9172	0.024	16	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	114.0360	0.403	2	114.0360	0.162	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	115.7400	0.000	1	115.7400	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CCC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CCC)(H)	H(C[3]C[3]2C)	117.2300	0.000	1	117.2300	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	115.7800	0.000	1	115.7800	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CCN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CCN)(H)	H(C[3]C[3]2C)	115.7360	0.000	1	115.7360	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]B)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]B)(H)	H(C[3]C[3]2C)	116.3665	0.606	2	116.3665	0.367	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	112.3330	0.000	1	112.3330	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C(C[3]C[3]2H)(CC[6a]2)(H)	H(C[3]C[3]2C)	114.0150	0.000	1	114.0150	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	115.4320	0.000	1	115.4320	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CCC)(H)	H(C[3]C[3]2C)	113.6660	0.000	1	113.6660	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	116.8120	0.000	1	116.8120	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CCH)(H)	H(C[3]C[3]2C)	115.6740	0.000	1	115.6740	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	119.3512	3.736	4	119.3512	13.961	4	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CSiH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CSiH)(H)	H(C[3]C[3]2C)	114.0675	0.837	2	114.0675	0.700	2	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	H(C[3]C[3]2C)	115.5930	0.000	1	115.5930	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CCH)(H)	C(C[3]C[3]2H)(CC[5]H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	C(C[3]C[3]2H)(CC[5]H)(H)	H(C[3]C[3]2C)	114.0060	0.000	1	114.0060	0.000	1	114.5997	2.386	95	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CCH)(O)	H(C[3]C[3]2C)	116.5960	0.000	1	116.5960	0.000	1	115.6707	0.999	3	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C(C[3]C[3]2H)(COO)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C(C[3]C[3]2H)(COO)(O)	H(C[3]C[3]2C)	115.8050	0.000	1	115.8050	0.000	1	115.6707	0.999	3	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(C[3]C[3]2H)(COO)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(C[3]C[3]2H)(COO)(O)	H(C[3]C[3]2C)	114.6110	0.000	1	114.6110	0.000	1	115.6707	0.999	3	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C(C[3]C[3]2H)(C[5]C[5]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C(C[3]C[3]2H)(C[5]C[5]2)(H)	H(C[3]C[3]2C)	115.8890	0.000	1	115.8890	0.000	1	115.8890	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	113.0590	0.396	2	113.0590	0.157	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	H(C[3]C[3]2C)	114.0440	0.000	1	114.0440	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	114.4034	0.196	5	114.4034	0.038	5	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	115.1000	0.000	1	115.1000	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	115.3290	0.000	1	115.3290	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	115.9130	1.809	2	115.9130	3.272	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	116.5050	0.274	2	116.5050	0.075	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	115.7920	0.000	1	115.7920	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	116.0620	0.000	1	116.0620	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	115.8370	0.718	2	115.8370	0.516	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	117.4565	1.200	2	117.4565	1.440	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[5]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[5]H)(O)	H(C[3]C[3]2C)	116.8500	0.000	1	116.8500	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	H(C[3]C[3]2C)	116.9020	0.000	1	116.9020	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[6a]C)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[6a]C)(O)	H(C[3]C[3]2C)	117.4643	0.900	3	117.4643	0.811	3	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	116.9716	0.576	5	116.9716	0.332	5	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NHH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C(C[3]C[3]2H)(NHH)(O)	H(C[3]C[3]2C)	115.6260	0.000	1	115.6260	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	116.1170	0.000	1	116.1170	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	116.6180	0.860	2	116.6180	0.739	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCC)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C(C[3]C[3]2H)(NCC)(O)	H(C[3]C[3]2C)	118.9190	0.000	1	118.9190	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	116.4100	0.390	2	116.4100	0.152	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NHH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C(C[3]C[3]2H)(NHH)(O)	H(C[3]C[3]2C)	116.6450	0.000	1	116.6450	0.000	1	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	C(C[3]C[3]2H)(NC[6a]H)(O)	H(C[3]C[3]2C)	114.8972	1.330	4	114.8972	1.770	4	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C(C[3]C[3]2H)(NCH)(O)	H(C[3]C[3]2C)	116.3790	0.000	2	116.3790	0.000	2	115.9681	1.924	44	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	114.7285	0.193	2	114.7285	0.037	2	116.1252	1.921	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	116.5777	0.785	3	116.5777	0.617	3	116.1252	1.921	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	114.4520	0.000	1	114.4520	0.000	1	116.1252	1.921	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	H(C[3]C[3]2C)	117.6800	0.156	2	117.6800	0.024	2	116.1252	1.921	8	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[6]-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	H(C[3]C[3]2C)	117.9890	0.000	2	117.9890	0.000	2	117.4788	0.347	4	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[6]-3:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CN[6]O)(H)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	H(C[3]C[3]2C)	116.9685	0.022	2	116.9685	0.000	2	117.4788	0.347	4	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	C[3]-4:P[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C(C[3]C[3]P[3]H)(CCH)(H)	H(C[3]C[3]P[3]C)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C(C[3]C[3]P[3]H)(CCH)(H)	H(C[3]C[3]P[3]C)	113.2440	2.738	2	113.2440	7.496	2	113.2440	7.496	2	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	H(C[3]Si[3,5]C[3]C)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	H(C[3]Si[3,5]C[3]C)	110.0040	0.000	1	110.0040	0.000	1	110.0040	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:1:	4:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	H(C[3]Si[3,5]C[3]C)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	H(C[3]Si[3,5]C[3]C)	111.0910	0.000	1	111.0910	0.000	1	111.0910	0.000	1	115.0164	2.876	195	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H)	C(C[3]C[3,5,6]2H)(CCC)(OC)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[3]C[3,5,6]2H)(CCC)(OC)	H(C[3]C[3,5,6]2C)	113.2980	0.000	1	113.2980	0.000	1	113.2980	0.000	1	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	H(C[3]C[3,5]2C)	115.3050	0.000	1	115.3050	0.000	1	115.3050	0.000	1	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C(C[3]C[3]2H)(CCH)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C(C[3]C[3]2H)(CCH)(OC)	H(C[3]C[3]2C)	114.6140	0.000	1	114.6140	0.000	1	115.1335	0.141	4	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CCS)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CCS)(OC)	H(C[3]C[3]2C)	115.2130	0.000	1	115.2130	0.000	1	115.1335	0.141	4	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6]C)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6]C)(OC)	H(C[3]C[3]2C)	115.3535	0.221	2	115.3535	0.049	2	115.1335	0.141	4	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:S-2:	C[3]-4:	C[3](C[3]C[3]HH)2(CCS)(H)	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCS)(H)	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	H(C[3]C[3]2C)	114.1760	0.000	1	114.1760	0.000	1	114.1760	0.000	1	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6]-3:O-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	H(C[3]C[3]2C)	110.6180	0.000	1	110.6180	0.000	1	110.6180	0.000	1	114.2414	2.680	8	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C(C[3]C[3]2H)(CCH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C(C[3]C[3]2H)(CCH)(COO)	H(C[3]C[3]2C)	113.8045	0.855	2	113.8045	0.731	2	113.8045	0.731	2	113.8045	0.731	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3,3]-4:C[3,3]-4:C-3:H-1:	C[3]-4:C[4]-4:O-1:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H)	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	H(C[3]C[3,3]2C)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	H(C[3]C[3,3]2C)	113.0000	0.000	1	113.0000	0.000	1	113.0000	0.000	1	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C(C[3]C[3,5]2H)(CCHH)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C(C[3]C[3,5]2H)(CCHH)(O)	H(C[3]C[3,5]2C)	113.7520	0.000	1	113.7520	0.000	1	114.9570	2.904	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	C(C[3]C[3,5]2H)(CH3)(O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	C(C[3]C[3,5]2H)(CH3)(O)	H(C[3]C[3,5]2C)	116.1620	0.000	1	116.1620	0.000	1	114.9570	2.904	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.6980	0.000	1	116.6980	0.000	1	116.6090	0.016	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.5200	0.000	1	116.5200	0.000	1	116.6090	0.016	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(C[3]C[3]2H)(CCHH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(C[3]C[3]2H)(CCHH)(O)	H(C[3]C[3]2C)	116.2490	0.000	1	116.2490	0.000	1	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(C[3]C[3]2H)(CC[6]HH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(C[3]C[3]2H)(CC[6]HH)(O)	H(C[3]C[3]2C)	116.0980	0.373	2	116.0980	0.139	2	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CCHS)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CCHS)(O)	H(C[3]C[3]2C)	116.7260	0.000	1	116.7260	0.000	1	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6]HH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6]HH)(O)	H(C[3]C[3]2C)	117.3850	0.000	1	117.3850	0.000	1	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	H(C[3]C[3]2C)	117.0645	0.146	2	117.0645	0.021	2	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6a]HP)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[3]C[3]2H)(CC[6a]HP)(O)	H(C[3]C[3]2C)	117.5440	0.000	1	117.5440	0.000	1	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(C[3]C[3]2H)(CC3)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(C[3]C[3]2H)(CC3)(O)	H(C[3]C[3]2C)	116.8980	0.000	1	116.8980	0.000	1	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(C[3]C[3]2H)(CH3)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(C[3]C[3]2H)(CH3)(O)	H(C[3]C[3]2C)	116.2790	0.000	1	116.2790	0.000	1	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	C(C[3]C[3]2H)(CC[6a]HH)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	C(C[3]C[3]2H)(CC[6a]HH)(O)	H(C[3]C[3]2C)	116.4805	0.029	2	116.4805	0.001	2	116.6972	0.259	12	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C(C[3]C[3]2H)2(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	C(C[3]C[3]2H)2(O)	H(C[3]C[3]2C)	115.8067	0.189	4	115.8067	0.036	4	115.8067	0.036	4	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[5]-4:O-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	H(C[3]C[3]2C)	114.9820	0.000	1	114.9820	0.000	1	114.9820	0.000	1	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]O)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]O)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	H(C[3]C[3]2C)	117.6510	0.000	1	117.6510	0.000	1	116.9115	1.094	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6]-4:O-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	H(C[3]C[3]2C)	116.1720	0.000	1	116.1720	0.000	1	116.9115	1.094	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[4]-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	117.8300	0.000	1	117.8300	0.000	1	117.2363	0.274	3	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[4]-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	116.9395	0.141	2	116.9395	0.020	2	117.2363	0.274	3	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[3]-4:O-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	H(C[3]C[3]2C)	117.3070	0.057	2	117.3070	0.003	2	117.3070	0.003	2	116.3743	1.145	29	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:N-2:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C(C[3]C[3]2H)(CH3)(NN)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C(C[3]C[3]2H)(CH3)(NN)	H(C[3]C[3]2C)	115.9260	0.000	1	115.9260	0.000	1	115.1150	1.315	2	115.1150	1.315	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:N-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	C(C[3]C[3]2H)(CH3)(NO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	C(C[3]C[3]2H)(CH3)(NO)	H(C[3]C[3]2C)	114.3040	0.000	1	114.3040	0.000	1	115.1150	1.315	2	115.1150	1.315	2	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C(C[3]C[3,5]2H)(CH3)(CCH)	H(C[3]C[3,5]2C)	114.4990	0.000	1	114.4990	0.000	1	114.4990	0.000	1	114.3003	1.290	9	115.3053	3.004	604	115.3053	3.004	604
486	930	951	0:SP3_SP-NON_SP2	C[3]	C	H	4:4:3:1:	4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C(C[3]C[3]2H)2(C[5]C[5]2)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C(C[3]C[3]2H)2(C[5]C[5]2)	H(C[3]C[3]2C)	114.2755	1.211	8	114.2755	1.467	8	114.2755	1.467	8	114.3003	1.290	9	115.3053	3.004	604	115.3053	3.004	604