474	727	952	0:SP3_SP2_SP3	C[5]	C[5,5a]	S	3:4:4:1:	3:3:4:	4:3:1:1:	C[5,5a]-3:C[5,6]-4:S-4:H-1:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HS)	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HS){1|C<4>,1|N<3>,1|S<4>,2|C<3>,3|H<1>}	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	108.8560	0.000	1	108.8560	0.000	1	108.8560	0.000	1	108.8560	0.000	1	108.8560	0.000	1	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:4:	3:4:3:	4:3:1:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC[6a]OO)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC[6a]OO){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]S)(C[6a]C[6a]H){2|H<1>,5|C<3>}	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	106.7810	0.587	2	106.7810	0.344	2	106.7810	0.344	2	106.7810	0.344	2	109.4440	8.011	8	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:4:1:	3:3:4:	4:3:1:1:	C[5,6a]-3:C[5,6a]-3:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]HS)	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H){1|H<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]HS){5|C<3>}	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	110.9270	0.000	1	110.9270	0.000	1	110.9270	0.000	1	111.8975	1.884	2	109.4440	8.011	8	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:4:1:	3:3:4:	4:3:1:1:	C[5,6a]-3:C[5]-3:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a]OO)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HS)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a]OO)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HS){1|C<3>,1|O<1>,3|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	112.8680	0.000	1	112.8680	0.000	1	112.8680	0.000	1	111.8975	1.884	2	109.4440	8.011	8	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:4:1:	3:4:3:	4:3:1:1:	C[5,6a]-3:C[5,6a]-3:S-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HS)(C[6a]C[6a]H)	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H){1|H<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HS)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	109.2970	0.000	1	109.2970	0.000	1	109.2970	0.000	1	109.2970	0.000	1	109.4440	8.011	8	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:4:4:	3:4:3:	4:3:1:1:	C[5,6a]-3:C[5,6a]-3:S-4:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CS)(C[6a]C[6a]H)	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CS)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	106.9810	0.000	1	107.5140	0.568	2	107.5140	0.568	2	107.5140	0.568	2	109.4440	8.011	8	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:4:4:	3:4:3:	4:3:1:1:	C[5,6a]-3:C[5,6a]-3:S-4:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CS)(C[6a]C[6a]H)	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CS)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	108.0470	0.000	1	107.5140	0.568	2	107.5140	0.568	2	107.5140	0.568	2	109.4440	8.011	8	109.3787	7.048	9
474	727	952	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:4:4:1:	3:3:4:	4:4:1:1:	C[5,6a]-3:C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]C[5]HS)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H){1|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]C[5]HS){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	113.8700	0.000	1	113.8700	0.000	1	113.8700	0.000	1	113.8700	0.000	1	109.4440	8.011	8	109.3787	7.048	9
474	727	955	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	P[5,5]	3:3:4:1:	4:3:3:	4:4:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:P[5,5]-4:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:H-1:S-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(P[5,5]C[5,5,6]HS)(H)	C[5,6,6a](C[5,5,6]C[5,6,6a]P[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	P[5,5](C[5,5,6]C[5,6,6a]2H)2(H)(S)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(P[5,5]C[5,5,6]HS)(H){3|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]P[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|S<1>,3|C<3>,4|H<1>}	P[5,5](C[5,5,6]C[5,6,6a]2H)2(H)(S){4|C<3>}	97.0818	0.640	4	97.0818	0.409	4	97.0818	0.409	4	97.0818	0.409	4	97.0818	0.409	4	102.3765	19.140	11
474	727	955	5:SP3_SP2_SP3	C[5]	C[5,6a]	P[5]	3:4:1:1:	3:3:4:	3:4:3:1:	C[5,6a]-3:P[5]-4:H-1:H-1:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]O)(H)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]P[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]O)(H)2{1|H<1>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]P[5]HH){1|H<1>,1|O<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(O){3|H<1>,5|C<3>}	105.4950	0.000	1	105.4950	0.000	1	105.4950	0.000	1	105.4950	0.000	1	105.4020	2.328	7	102.3765	19.140	11
474	727	955	5:SP3_SP2_SP3	C[5]	C[5,6a]	P[5]	3:4:1:1:	3:3:4:	3:4:3:4:	C[5,6a]-3:P[5]-4:H-1:H-1:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:C[6a]-3:B-4:	C[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]B)(H)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]P[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(BH3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]B)(H)2{1|H<1>,5|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]P[5]HH){1|B<4>,1|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(BH3){3|H<1>,5|C<3>}	106.4905	0.313	2	106.4905	0.098	2	106.4905	0.098	2	106.4905	0.098	2	105.4020	2.328	7	102.3765	19.140	11
474	727	955	5:SP3_SP2_SP3	C[5]	C[5,6a]	P[5]	3:4:1:1:	3:3:4:	3:4:4:4:	C[5,6a]-3:P[5]-4:H-1:H-1:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:C-4:B-4:	C[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]BC)(H)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]P[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]BC)(H)2{1|H<1>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]P[5]HH){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3){1|H<1>,3|C<3>}	106.8980	0.000	1	106.8980	0.000	1	106.8980	0.000	1	106.8980	0.000	1	105.4020	2.328	7	102.3765	19.140	11
474	727	955	5:SP3_SP2_SP3	C[5]	C[5,6a]	P[5]	3:4:1:1:	3:3:4:	4:4:4:4:	C[5,6a]-3:P[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(P[5]B[5]CC)(H)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]P[5]HH)	P[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]HH)(CC3)2	C[5](C[5,6a]C[5,6a]C[6a])(P[5]B[5]CC)(H)2{1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]P[5]HH){2|C<4>,2|H<1>,3|C<3>}	P[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]HH)(CC3)2{6|C<3>}	102.7190	0.000	1	102.7190	0.000	1	104.2180	4.494	2	104.2180	4.494	2	105.4020	2.328	7	102.3765	19.140	11
474	727	955	5:SP3_SP2_SP3	C[5]	C[5,6a]	P[5]	3:4:1:1:	3:3:4:	4:4:4:4:	C[5,6a]-3:P[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(P[5]B[5]CC)(H)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]P[5]HH)	P[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]HH)(CC3)2	C[5](C[5,6a]C[5,6a]C[6a])(P[5]B[5]CC)(H)2{2|Cl<1>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]P[5]HH){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	P[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]HH)(CC3)2{2|C<3>}	105.7170	0.000	1	105.7170	0.000	1	104.2180	4.494	2	104.2180	4.494	2	105.4020	2.328	7	102.3765	19.140	11
474	727	955	5:SP3_SP2_SP3	C[5]	C[5,6a]	P[5]	3:4:3:1:	3:3:4:	3:4:2:1:	C[5,6a]-3:P[5]-4:C-3:H-1:	C[5,6,6a]-3:C[6a]-3:C[5]-4:	N[5,6]-3:C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6,6a]C[6a])(P[5]N[5,6]OO)(CC[6a]O)(H)	C[5,6a](C[5,6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(C[5]P[5]CH)	P[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CH)(OC)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(P[5]N[5,6]OO)(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(C[5]P[5]CH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	P[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CH)(OC)(O){1|C<4>,2|C<3>,2|H<1>}	104.0040	0.000	1	104.0040	0.000	1	104.0040	0.000	1	104.0040	0.000	1	105.4020	2.328	7	102.3765	19.140	11
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:3:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(NOO)	C[5,6a](C[5,5]C[3,5,5]C[5,6a]N)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	N(C[5,5]C[3,5,5]C[5,6a]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(NOO){3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[3,5,5]C[5,6a]N)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	N(C[5,5]C[3,5,5]C[5,6a]2)(O)2	116.5250	0.000	1	113.6745	16.251	2	113.6745	16.251	2	113.6745	16.251	2	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:3:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(NOO)	C[5,6a](C[5,5]C[3,5,5]C[5,6a]N)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	N(C[5,5]C[3,5,5]C[5,6a]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(NOO){3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[3,5,5]C[5,6a]N)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	N(C[5,5]C[3,5,5]C[5,6a]2)(O)2	110.8240	0.000	1	113.6745	16.251	2	113.6745	16.251	2	113.6745	16.251	2	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(NC[6a]H)	C[5,6a](C[5,5]C[5,5]N[5]N)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(NC[6a]H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]N)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	111.5510	0.000	1	111.5510	0.000	1	111.5510	0.000	1	111.5510	0.000	1	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	3:4:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:N-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5,5]2N)(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5,5]2N)(C[6a]C[6a]H){3|H<1>,6|C<3>}	N(C[5,5]C[5,6a]C[5,5]2)(O)2	106.4045	0.193	2	106.4045	0.037	2	106.4045	0.037	2	106.4045	0.037	2	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]C)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]C){1|S<4>,2|C<3>,2|C<4>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	110.7500	0.000	1	110.7500	0.000	1	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|C<4>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	110.1290	0.000	1	110.9122	0.398	5	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){2|C<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	111.1080	0.524	4	110.9122	0.398	5	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO){2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){4|C<3>,5|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	108.2290	0.000	1	108.2290	0.000	1	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO){1|C<4>,1|S<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<4>,1|S<4>,2|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	107.8070	0.000	1	107.8070	0.000	1	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	107.0620	0.000	1	107.0620	0.000	1	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]C)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){2|H<1>,2|S<4>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]C){1|C<4>,1|N<3>,1|S<4>,2|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	111.3250	0.000	1	111.3250	0.000	1	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	112.8880	0.000	1	112.8880	0.000	1	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO){1|N<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,5|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	110.6690	1.107	2	110.6690	1.226	2	110.3046	2.825	13	110.3046	2.825	13	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	112.4520	0.000	1	112.4520	0.000	1	112.4520	0.000	1	112.4520	0.000	1	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,2|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	116.0720	0.000	1	115.5733	0.352	3	115.5733	0.352	3	115.5733	0.352	3	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	115.3240	0.576	2	115.5733	0.352	3	115.5733	0.352	3	115.5733	0.352	3	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N	4:3:4:3:	4:3:3:	4:1:1:	C[5,6]-4:C[5,6a]-3:C[5,5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO)	C[5,6a](C[5,5]C[5,5]C[5,6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5,6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|N<3>,3|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	111.2152	8.285	23	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,6,6]	C[5,6a]	N	4:3:4:3:	4:3:3:	4:1:1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:N-3:	C[5,6,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6,6]-4:O-1:O-1:	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(NOO)	C[5,6a](C[5,6,6]C[5,6,6]C[3x6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(O)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(NOO){1|C<4>,1|S<4>,3|C<3>,6|H<1>}	C[5,6a](C[5,6,6]C[5,6,6]C[3x6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|S<4>,3|C<4>,4|H<1>}	N(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(O)2	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(NOO)	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(NOO){1|S<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|S<4>,3|C<4>,4|H<1>}	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	108.5440	0.000	1	108.5440	0.000	1	108.5015	3.547	4	108.5015	3.547	4	108.5015	3.547	4	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(NOO)	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(NOO){1|S<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,1|S<4>,2|C<4>,3|H<1>}	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	110.1160	0.000	1	110.1160	0.000	1	108.5015	3.547	4	108.5015	3.547	4	108.5015	3.547	4	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6a]C[6]H)(NOO)	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6a]C[6]H)(NOO){1|S<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	107.6730	2.581	2	107.6730	6.661	2	108.5015	3.547	4	108.5015	3.547	4	108.5015	3.547	4	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,5a]	N	3:3:3:1:	3:3:4:	4:3:3:	C[5,5a]-3:N[5]-3:N-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[6a]-3:C-3:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(NC[6a]C)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HN)	N(C[5]C[5,5a]N[5]H)(C[6a]C[6a]2)(CNO)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(NC[6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,5a]N[5]H)(C[6a]C[6a]2)(CNO)	116.4650	0.000	1	116.4650	0.000	1	116.4650	0.000	1	116.4650	0.000	1	116.4650	0.000	1	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	114.0931	0.839	21	114.0931	0.703	21	114.1185	0.684	22	114.1185	0.684	22	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	114.6520	0.000	1	114.6520	0.000	1	114.1185	0.684	22	114.1185	0.684	22	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]2)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]2)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)2	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:2:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:S-2:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:N-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(NCN)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NS)	N(C[5]C[5,6a]C[5]S)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(NCN){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NS){1|C<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5]S)(COO)(NCH)	116.4200	0.000	2	116.4200	0.000	2	116.4200	0.000	2	116.4200	0.000	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|O<1>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(CCO)(H)	112.9830	0.000	1	112.9830	0.000	1	112.9830	0.000	1	113.5510	1.322	5	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6]C[6]N[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|Zn<5>,1|C<3>,1|N<3>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(C[6]C[6]N[6])(H)	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	113.5510	1.322	5	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	113.2730	0.000	1	113.0920	0.066	2	113.9257	2.118	3	113.5510	1.322	5	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<4>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	112.9110	0.000	1	113.0920	0.066	2	113.9257	2.118	3	113.5510	1.322	5	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H){1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|N<3>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	115.5930	0.000	1	115.5930	0.000	1	113.9257	2.118	3	113.5510	1.322	5	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	114.6225	0.448	2	114.6225	0.200	2	114.6225	0.200	2	114.6225	0.200	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NCS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NCS)(H){1|C<2>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<2>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	114.0790	0.000	1	114.0790	0.000	1	114.0790	0.000	1	114.0790	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:2:	3:3:4:	3:4:1:	C[5,6a]-3:N[5]-3:N-3:N-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5a]-3:C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Cd)(NC[5a]H)(NC[5a])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]NN)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Cd)(NC[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]NN){1|Cd<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	108.9385	0.357	2	108.9385	0.128	2	108.9385	0.128	2	108.9385	0.128	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.6590	0.000	1	115.6590	0.000	1	115.6590	0.000	1	117.4925	6.723	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NO)	N(C[5]C[5,6a]C[5]O)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(OO){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NO){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]O)(COO)(H)	119.3260	0.000	1	119.3260	0.000	1	119.3260	0.000	1	117.4925	6.723	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	116.8940	0.000	1	116.0050	1.581	2	115.6963	1.076	3	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.1160	0.000	1	116.0050	1.581	2	115.6963	1.076	3	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.0790	0.000	1	115.0790	0.000	1	115.6963	1.076	3	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	113.3320	0.000	1	113.3320	0.000	1	113.3320	0.000	1	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CN){1|C<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	116.8340	0.000	1	116.8340	0.000	1	116.8340	0.000	1	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN)	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]N)(COO)(H)	115.6180	0.000	1	115.6180	0.000	1	115.6180	0.000	1	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN)	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	115.0920	2.507	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]N)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	114.0495	0.582	2	114.0495	0.339	2	114.0495	0.339	2	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	119.6860	0.000	1	119.6860	0.000	1	119.6860	0.000	1	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	114.2970	0.000	1	114.2970	0.000	1	114.1012	0.880	8	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	116.0580	0.000	1	114.1340	3.001	3	114.1012	0.880	8	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	113.1720	0.670	2	114.1340	3.001	3	114.1012	0.880	8	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	114.0277	0.177	4	114.0277	0.031	4	114.1012	0.880	8	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	116.1175	0.844	2	115.8700	0.540	3	115.8700	0.540	3	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H){4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	115.3750	0.000	1	115.8700	0.540	3	115.8700	0.540	3	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]N)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	114.3540	0.000	1	114.3540	0.000	1	115.5983	1.581	3	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]N)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	116.8680	0.000	1	116.2205	0.839	2	115.5983	1.581	3	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	115.5730	0.000	1	116.2205	0.839	2	115.5983	1.581	3	115.0000	2.769	17	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:3:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:N-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCN)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCN){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(COO)(NCH)	114.4630	0.000	1	114.4630	0.000	1	114.4630	0.000	1	114.9510	0.476	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C){3|C<3>,3|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[5]N)(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(COO)	115.4390	0.000	1	115.4390	0.000	1	115.4390	0.000	1	114.9510	0.476	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|H<1>,1|I<1>,1|O<2>,4|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	113.6220	0.000	1	114.4440	1.351	2	114.6630	1.119	4	114.6630	1.119	4	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|I<1>,2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	115.2660	0.000	1	114.4440	1.351	2	114.6630	1.119	4	114.6630	1.119	4	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	114.8820	1.346	2	114.8820	1.813	2	114.6630	1.119	4	114.6630	1.119	4	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:4:3:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCC)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCC){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|O<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CN){1|H<1>,1|N<2>,3|C<3>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	113.9220	0.389	2	113.9220	0.151	2	113.9220	0.151	2	115.9290	4.757	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|N<3>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	114.6220	0.000	1	114.6220	0.000	1	116.7318	4.279	5	115.9290	4.757	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CH3)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CH3){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|N<3>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	119.9250	0.000	1	119.9250	0.000	1	116.7318	4.279	5	115.9290	4.757	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	117.5470	0.000	1	117.5470	0.000	1	116.7318	4.279	5	115.9290	4.757	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	115.7730	0.000	1	115.7730	0.000	1	116.7318	4.279	5	115.9290	4.757	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	115.7920	0.000	1	115.7920	0.000	1	116.7318	4.279	5	115.9290	4.757	7	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CHHN)(NCH)	C[5,6a](C[5,6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CHHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.8930	0.000	1	115.8930	0.000	1	115.8930	0.000	1	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	114.8525	1.262	2	114.8525	1.593	2	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.8140	0.000	1	115.8140	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	113.6800	0.000	1	113.6800	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(CNO)(H)	117.3920	0.000	1	117.3920	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.2530	0.000	1	115.2530	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|H<1>,1|I<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.4120	0.000	1	115.3207	1.500	3	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.2750	1.728	2	115.3207	1.500	3	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	116.0370	0.000	1	116.0370	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.9260	0.000	1	115.9260	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	113.4935	0.804	4	114.1057	1.297	6	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.3300	0.226	2	114.1057	1.297	6	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.8300	0.000	1	115.8300	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	113.9475	0.574	4	113.9475	0.330	4	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	117.4820	0.000	1	117.4820	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFNS)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFNS)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	115.7730	0.000	1	115.7730	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	114.8170	0.000	1	114.8170	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5,6a](C[5,6a]C[6a,6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|O<1>,1|O<2>,2|C<3>}	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	113.0630	0.000	1	113.0630	0.000	1	114.8907	1.708	26	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(SCO)(H)	111.1260	0.000	1	111.1260	0.000	1	115.4750	6.066	5	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(SCO)(H)	116.1900	0.000	1	116.1900	0.000	1	115.4750	6.066	5	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Br)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS){1|Br<1>,1|C<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Br)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(SCO)(H)	117.2260	0.000	1	117.2260	0.000	1	115.4750	6.066	5	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CF3)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CF3)(NHS){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|Cl<1>,1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(SCO)(H)	116.4165	0.006	2	116.4165	0.000	2	115.4750	6.066	5	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:P-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(PO3)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NP)	N(C[5]C[5,6a]C[5]P)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(PO3)(NCH){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NP){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]P)(COO)(H)	117.5900	0.000	1	117.5900	0.000	1	117.5900	0.000	1	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CN)	N(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CN){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	N(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)	114.0360	0.000	1	114.0360	0.000	1	114.0360	0.000	1	115.0604	2.324	34	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:N-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(NCH)	115.1930	0.008	2	115.1930	0.000	2	115.1930	0.000	2	115.1930	0.000	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	109.0590	0.000	1	109.0590	0.000	1	109.0590	0.000	1	114.6017	23.092	3	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP){3|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]CN){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	117.3730	0.321	2	117.3730	0.103	2	117.3730	0.103	2	114.6017	23.092	3	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:3:4:3:	3:4:3:	4:1:1:	C[5,6a]-3:C[5,6]-3:C-4:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CH3)(NOO)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]CN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,6]C)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CH3)(NOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]CN)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N(C[5]C[5,6a]C[5,6]C)(O)2	109.1040	0.000	1	109.1040	0.000	1	109.1040	0.000	1	109.1040	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:1:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(NOO)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(NOO)(H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	N(C[5]C[5,6a]C[5]H)(O)2	109.0050	0.000	1	109.0050	0.000	1	109.7115	0.998	2	109.7115	0.998	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:1:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Br)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H){1|Br<1>,1|S<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Br)(C[5]C[5]HN){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	N(C[5]C[5,6a]C[5]H)(O)2	110.4180	0.000	1	110.4180	0.000	1	109.7115	0.998	2	109.7115	0.998	2	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CCC)(H)	114.9040	0.000	1	114.9040	0.000	1	113.8496	2.292	5	113.7312	1.918	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	114.3880	0.000	1	114.3880	0.000	1	113.8496	2.292	5	113.7312	1.918	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	115.3000	0.000	1	115.3000	0.000	1	113.8496	2.292	5	113.7312	1.918	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CNO)(H)	113.0460	0.000	1	113.0460	0.000	1	113.8496	2.292	5	113.7312	1.918	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<4>,2|C<3>,3|H<1>}	N(C[5]C[5,6a]C[5]H)(COO)(H)	111.6100	0.000	1	111.6100	0.000	1	113.8496	2.292	5	113.7312	1.918	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	113.1390	0.000	1	113.1390	0.000	1	113.1390	0.000	1	113.7312	1.918	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	112.7125	0.344	2	112.7125	0.119	2	112.6232	2.943	5	112.8433	2.645	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|Br<1>,1|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	110.1690	0.000	1	110.1690	0.000	1	112.6232	2.943	5	112.8433	2.645	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|Br<1>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	113.7610	1.739	2	113.7610	3.026	2	112.6232	2.943	5	112.8433	2.645	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|O<2>,2|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	112.8433	2.645	6	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:3:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<1>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	115.1480	0.000	1	115.1480	0.000	1	115.1480	0.000	1	115.1480	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:4:3:	4:3:1:	C[5,6a]-3:C[3,5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]HN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[3,5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(NC[6a]H)(H){1|N<3>,2|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]HN)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N(C[5]C[5,6a]C[3,5]H)(C[6a]C[6a]2)(H)	111.9345	2.010	2	111.9345	4.041	2	111.9345	4.041	2	112.7625	2.327	4	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H){4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	113.2760	0.000	1	113.2760	0.000	1	113.2760	0.000	1	112.7625	2.327	4	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:1:	3:4:3:	4:3:1:	C[5,6a]-3:C[5,6]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HN)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	113.9050	0.000	1	113.9050	0.000	1	113.9050	0.000	1	112.7625	2.327	4	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	112.2970	0.000	1	112.2970	0.000	1	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|Br<1>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	115.5950	0.945	2	115.1945	0.522	4	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.7940	0.177	2	115.1945	0.522	4	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	115.1350	0.000	1	115.1350	0.000	1	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	115.5500	0.000	1	115.5500	0.000	1	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|F<1>,1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.4090	0.000	1	114.4090	0.000	1	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	117.1650	0.000	1	117.1650	0.000	1	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|O<1>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.7880	0.000	1	114.7880	0.000	1	115.0122	1.603	10	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N(C[5]C[5,6a]C[5]2)(SCO)(H)	114.9570	0.000	1	114.9570	0.000	1	114.9570	0.000	1	115.0072	1.443	11	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	3:4:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6]-4:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2N)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5]C[6])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2N)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]N)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N(C[5]C[5,6a]C[5]C[6])(COO)(H)	115.6860	0.000	1	115.6860	0.000	1	115.6860	0.000	1	115.6860	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	4:3:3:1:	3:4:3:	4:4:1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]HN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]HN)(C[6a]C[6a]H){1|H<1>,2|C<3>,3|C<4>}	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	4:3:3:3:	3:3:4:	4:3:1:	C[5]-4:C[5,6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5,6a]	N	4:3:3:3:	3:4:3:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,5]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|N<3>,1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,5]C[5]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	115.3270	0.000	1	115.3270	0.000	1	115.3270	0.000	1	115.3270	0.000	1	114.5137	3.579	149	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5a]-3:C[5]-3:C[5]-3:N-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5a]C[5a]2)(C[5]N[5]C)(C[5]N[5]O)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[5]C[5]2N)	N(C[5]C[5a]C[5]2)(COO)(H)	C[5](C[5a]C[5a]2)(C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[5]C[5]2N){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N(C[5]C[5a]C[5]2)(COO)(H)	110.1795	0.558	2	110.1795	0.311	2	110.1795	0.311	2	110.1795	0.311	2	108.5484	2.466	5	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5a]N[5a]H)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	107.4510	0.826	2	107.4510	0.682	2	107.4510	0.682	2	107.4510	0.682	2	108.5484	2.466	5	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP2	C[5]	C[5a]	N	3:3:3:3:	4:3:2:	4:3:1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[5]-4:N[5a]-3:N[5a]-2:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H)	C[5a](C[5]C[5,6a]C[5]N)(N[5a]N[5a]H)(N[5a]N[5a])	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](C[5]C[5,6a]C[5]N)(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<3>}	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	107.4810	0.000	1	107.4810	0.000	1	107.4810	0.000	1	107.4810	0.000	1	108.5484	2.466	5	113.7793	6.889	183
474	727	956	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	N	3:4:3:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH)	C[5,6a](C[5,5]C[5,5]N[5]N)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]N[5])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH){1|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]N)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]N[5])(H)2	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	112.2086	10.302	5	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	N	3:4:3:3:	4:3:3:	4:4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:S-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS)	C[5,6a](C[5,5]C[5,5]N[5]N)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS){1|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]N)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	112.2086	10.302	5	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	N	4:3:3:3:	4:3:3:	4:1:1:	C[3x5]-4:C[5,6a]-3:N[5]-3:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:H-1:	C[5,5](C[3x5]C[3x5]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NHH)	C[5,6a](C[5,5]C[3x5]N[5]N)(C[5,6a]N[6a]S[5])(C[6a]C[6a]C)	N(C[5,5]C[5,6a]C[3x5]N[5])(H)2	C[5,5](C[3x5]C[3x5]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NHH){1|N<2>,1|N<3>,1|S<2>,2|C<4>,2|O<1>,3|C<3>}	C[5,6a](C[5,5]C[3x5]N[5]N)(C[5,6a]N[6a]S[5])(C[6a]C[6a]C){1|C<4>,1|H<1>,4|C<3>}	N(C[5,5]C[5,6a]C[3x5]N[5])(H)2	115.1345	2.652	2	115.1345	7.035	2	115.1345	7.035	2	115.1345	7.035	2	112.2086	10.302	5	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	N	4:3:4:3:	4:3:3:	4:1:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:H-1:	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH)	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH){1|S<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|O<2>,1|S<4>,2|C<3>,3|C<4>}	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	111.3950	0.000	1	111.3950	0.000	1	111.3950	0.000	1	111.3950	0.000	1	112.2086	10.302	5	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH)	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N(C[5,6]C[5,6a]C[5,6]C[6])(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]N)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<4>,2|C<4>,4|H<1>}	N(C[5,6]C[5,6a]C[5,6]C[6])(H)2	110.0220	0.000	1	110.0220	0.000	1	110.0220	0.000	1	110.0220	0.000	1	110.0220	0.000	1	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,5a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,5a]-3:C[5]-4:N-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HN)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H){1|C<3>,1|S<2>,3|H<1>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HN){5|H<1>}	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	113.9990	0.000	1	113.9990	0.000	1	113.9990	0.000	1	113.9990	0.000	1	113.9990	0.000	1	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	113.9194	0.687	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	114.1902	0.682	8	114.1902	0.466	8	114.0328	0.606	10	113.9194	0.687	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	113.4030	1.096	2	113.4030	1.201	2	114.0328	0.606	10	113.9194	0.687	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:2:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NCC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	N(C[5]C[5,6a]O[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NCC)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(CH3)2	116.2250	0.000	1	116.2250	0.000	1	116.2250	0.000	1	116.2250	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:2:3:	3:4:3:	4:4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(NCC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(NCC){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]N)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	112.6480	0.000	1	112.6480	0.000	1	112.6480	0.000	1	112.6480	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	113.6630	0.000	1	113.6630	0.000	1	113.9645	0.182	2	113.9645	0.182	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H){1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|N<3>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	114.2660	0.000	1	114.2660	0.000	1	113.9645	0.182	2	113.9645	0.182	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|O<1>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	115.7920	0.000	1	115.7420	0.005	2	114.9043	2.108	3	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	115.6920	0.000	1	115.7420	0.005	2	114.9043	2.108	3	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H){1|H<1>,1|S<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|S<4>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	113.2290	0.000	1	113.2290	0.000	1	114.9043	2.108	3	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(NHS)(H)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]C[5]HN){1|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	113.2550	0.000	1	113.2550	0.000	1	113.2550	0.000	1	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	112.1750	0.000	1	112.1750	0.000	1	113.8707	1.064	6	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NCH)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NCH)(H){1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|N<3>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]N[5]H)(CC3)(H)	115.2960	0.000	1	115.2960	0.000	1	113.8707	1.064	6	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	113.9382	0.363	4	113.9382	0.132	4	113.8707	1.064	6	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NC[6]H)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HN)	N(C[5]C[5,6a]N[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NC[6]H)(H){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HN){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	N(C[5]C[5,6a]N[5]H)(C[6]C[6]2H)(H)	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	114.0363	1.326	11	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN)	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]N)(COO)(H)	116.4550	0.000	1	116.4550	0.000	1	116.4550	0.000	1	113.3455	19.338	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN)	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]NN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	110.2360	0.000	1	110.2360	0.000	1	110.2360	0.000	1	113.3455	19.338	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5,6a]-3:N-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CN)(C[6a]C[6a]H)	N(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CN)(C[6a]C[6a]H){2|H<1>,3|C<3>}	N(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)	114.3125	3.478	2	114.3125	12.098	2	114.3125	12.098	2	114.3062	4.421	5	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	115.2670	0.000	2	115.2670	0.000	2	115.2670	0.000	2	114.3062	4.421	5	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]N)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	112.3720	0.000	1	112.3720	0.000	1	112.3720	0.000	1	114.3062	4.421	5	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3){1|H<1>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CN){1|H<1>,1|N<2>,3|C<3>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	112.6525	0.486	2	112.6525	0.236	2	113.0273	0.628	6	113.0273	0.628	6	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CN){1|H<1>,1|N<2>,3|C<3>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	113.2148	0.910	4	113.2148	0.827	4	113.0273	0.628	6	113.0273	0.628	6	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:3:4:	3:3:4:	4:3:2:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)(CH3)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)(CH3){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	115.3410	1.510	2	115.3410	2.281	2	115.3410	2.281	2	115.3410	2.281	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:1:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NHH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NHH){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|O<1>,3|H<1>}	N(C[5]C[5,6a]C[5]C)(H)2	113.5265	0.070	2	113.5265	0.005	2	113.5265	0.005	2	113.5265	0.005	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	113.9740	0.000	1	113.9740	0.000	1	113.5830	0.306	2	113.5830	0.306	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(COO)(H)	113.1920	0.000	1	113.1920	0.000	1	113.5830	0.306	2	113.5830	0.306	2	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	114.6295	1.454	6	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H)(C[5]C[5]CN){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	114.1282	0.752	4	114.1282	0.566	4	114.1282	0.566	4	114.6295	1.454	6	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	114.5010	0.000	1	114.5010	0.000	1	114.5010	0.000	1	114.6295	1.454	6	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:1:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHH)(H){1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HN){1|C<3>,2|C<4>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(H)2	113.7840	0.000	1	113.7840	0.000	1	113.7840	0.000	1	113.7840	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|S<4>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	109.0170	0.000	1	109.0170	0.000	1	109.0170	0.000	1	112.1717	15.514	7	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|O<2>,2|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	115.0060	0.000	1	115.0060	0.000	1	112.6975	16.295	6	112.1717	15.514	7	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,6|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	113.0960	0.000	1	113.0960	0.000	1	112.6975	16.295	6	112.1717	15.514	7	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a]C)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a]C)(C[5]C[5]HN){1|C<3>,1|O<2>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	107.7185	0.272	2	107.7185	0.074	2	112.6975	16.295	6	112.1717	15.514	7	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){2|C<3>,3|H<1>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	116.4670	0.000	1	116.3230	0.041	2	112.6975	16.295	6	112.1717	15.514	7	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){2|Cl<1>,1|H<1>,2|C<3>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	116.1790	0.000	1	116.3230	0.041	2	112.6975	16.295	6	112.1717	15.514	7	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	112.6200	0.000	1	112.6200	0.000	1	112.3949	2.142	7	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	113.3070	0.921	2	113.3070	0.848	2	112.3949	2.142	7	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]Cl)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]Cl)(C[5]C[5]HN){2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]H)(CC3)(H)	110.0860	0.000	1	110.0860	0.000	1	112.3949	2.142	7	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]Cl)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]Cl)(C[5]C[5]HN){2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	110.8840	0.000	1	110.8840	0.000	1	112.3949	2.142	7	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){2|C<3>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(CC3)(H)	113.2800	1.052	2	113.2800	1.107	2	112.3949	2.142	7	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6]H)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,6|H<1>}	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	112.5433	0.180	3	112.5433	0.033	3	112.5433	0.033	3	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|Br<1>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	112.8010	3.022	2	113.5817	6.395	3	113.5817	6.395	3	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<4>,2|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	115.1430	0.000	1	113.5817	6.395	3	113.5817	6.395	3	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|C<4>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	113.0940	0.000	1	113.0940	0.000	1	113.9875	1.597	2	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|I<1>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	114.8810	0.000	1	114.8810	0.000	1	113.9875	1.597	2	112.8743	2.373	15	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:3:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:S-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]N)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H){1|N<3>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]N)(C[5]C[5]HN){1|C<3>,6|H<1>}	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	114.5420	0.000	1	114.5420	0.000	1	114.5420	0.000	1	114.5420	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CCCH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){3|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(CCCH)2	116.4730	0.000	1	116.4730	0.000	1	115.7585	1.021	2	114.3205	4.242	4	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){3|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	115.0440	0.000	1	115.0440	0.000	1	115.7585	1.021	2	114.3205	4.242	4	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:P-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	111.5720	0.000	1	111.5720	0.000	1	111.5720	0.000	1	114.3205	4.242	4	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S-4:S-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(NSS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(NSS)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|F<1>,5|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	114.1930	0.000	1	114.1930	0.000	1	114.1930	0.000	1	114.3205	4.242	4	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:4:3:	4:4:1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]C)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]C){3|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	110.0300	0.000	1	110.0300	0.000	1	112.5847	3.111	4	112.5847	3.111	4	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:4:3:	4:4:1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]O)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]O){1|C<3>,2|H<1>,3|C<4>}	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	113.4363	0.561	3	113.4363	0.315	3	112.5847	3.111	4	112.5847	3.111	4	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]Fe)(NCC)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]Fe)(NCC)(H){1|Si<4>,1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]H){1|Fe<10>,1|C<3>,2|C<4>,2|H<1>}	N(C[5]C[5,6a]C[5,5]H)(CH3)2	116.7130	0.000	1	116.7130	0.000	1	116.7130	0.000	1	116.7130	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.2860	0.000	1	114.2900	0.000	2	114.4710	0.098	3	114.4710	0.098	3	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.2940	0.000	1	114.2900	0.000	2	114.4710	0.098	3	114.4710	0.098	3	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2N){1|O<1>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	114.8330	0.000	1	114.8330	0.000	1	114.4710	0.098	3	114.4710	0.098	3	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	4:3:3:1:	3:4:3:	4:4:1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S-4:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]HN)(C[6a]C[6a]H)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]HN)(C[6a]C[6a]H){1|H<1>,2|C<3>,3|C<4>}	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	114.2120	0.000	1	114.2120	0.000	1	114.2120	0.000	1	114.2120	0.000	1	113.6727	3.296	89	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5a]	N	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH)	C[5a](C[5]C[5,6a]C[5]N)(C[5a]C[6a]N[5a])(C[5a]O[5a]N)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	C[5a](C[5]C[5,6a]C[5]N)(C[5a]C[6a]N[5a])(C[5a]O[5a]N){1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	106.4530	0.000	2	106.4530	0.000	2	106.4530	0.000	2	106.4530	0.000	2	107.1286	1.020	5	113.2433	5.550	101
474	727	956	0:SP3_SP2_SP3	C[5]	C[5a]	N	3:4:4:3:	3:4:2:	4:4:1:	C[5a]-3:C[5]-4:C[5]-4:N-3:	N[5a]-3:C[5]-4:N[5a]-2:	C[5]-4:C-4:H-1:	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH)	C[5a](N[5a]N[5a]C)(C[5]C[5]2N)(N[5a]N[5a])	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH){1|C<4>,2|N<2>,4|H<1>}	C[5a](N[5a]N[5a]C)(C[5]C[5]2N)(N[5a]N[5a]){2|C<4>,4|H<1>}	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	107.5790	1.131	3	107.5790	1.279	3	107.5790	1.279	3	107.5790	1.279	3	107.1286	1.020	5	113.2433	5.550	101
474	727	959	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:4:4:	3:4:3:	4:3:1:1:	C[5a,6]-3:C[5,6]-4:S[5]-4:C-4:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5,6]-4:C[5]-3:O-1:O-1:	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3)	C[5a,6](C[5a,6]C[5,6]C[5a])(C[5,6]C[5,6]S[5]C)(C[5a]S[5a]C)	S[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]C)(O)2	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5,6]C[5a])(C[5,6]C[5,6]S[5]C)(C[5a]S[5a]C){1|H<1>,2|C<4>,2|O<1>,3|C<3>}	S[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]C)(O)2{2|H<1>,3|C<3>}	119.0720	0.000	1	119.0720	0.000	1	119.0720	0.000	1	119.0720	0.000	1	119.0720	0.000	1	119.0720	0.000	1
474	727	959	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	S[5]	3:4:4:4:	3:4:3:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-4:S[5]-4:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]N[5]OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2S[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]N[5]OO){1|C<4>,3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2S[5])(C[6a]C[6a]H){1|N<3>,2|C<4>,2|O<1>,3|C<3>,4|H<1>}	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	98.9940	0.000	1	98.9940	0.000	1	98.9940	0.000	1	98.9940	0.000	1	98.9940	0.000	1	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,5a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,5a]-3:S[5]-4:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[6a]O[5a])(C[5]S[5]HH)	S[5](C[5]C[5,5a]HH)2(O)2	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|O<2>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[6a]O[5a])(C[5]S[5]HH){2|H<1>,2|O<1>,3|C<3>}	S[5](C[5]C[5,5a]HH)2(O)2{2|C<3>}	101.6785	0.251	4	101.6785	0.063	4	101.6785	0.063	4	101.6222	0.063	5	101.6222	0.063	5	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,5a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,5a]-3:S[5]-4:H-1:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5]OO)(H)2	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]S[5]HH)	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|N<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]S[5]HH){1|C<3>,2|H<1>,2|O<1>}	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2{1|C<3>,1|N<2>}	101.3970	0.000	1	101.3970	0.000	1	101.3970	0.000	1	101.6222	0.063	5	101.6222	0.063	5	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:3:4:1:	3:4:3:	4:4:1:1:	C[5,6a]-3:C[6a]-3:S[5]-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S[5]C[5]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]S[5]H)(C[6a]C[6a]H)	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S[5]C[5]OO)(H){4|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]S[5]H)(C[6a]C[6a]H){2|O<1>,3|C<3>,4|H<1>}	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2{4|C<3>}	101.5570	0.000	1	101.5570	0.000	1	101.5570	0.000	1	101.5570	0.000	1	103.1588	1.683	12	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,6a]-3:S[5]-4:F-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(F)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]FH)	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(F)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]FH){1|C<3>,2|O<1>,4|H<1>}	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2{2|C<3>}	101.1790	0.000	1	101.1790	0.000	1	101.1790	0.000	1	103.3045	1.571	11	103.1588	1.683	12	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,6a]-3:S[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]S[5]HH)	S[5](C[5]C[5,6a]HH)2(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]S[5]HH){2|H<1>,2|O<1>,3|C<3>}	S[5](C[5]C[5,6a]HH)2(O)2{2|C<3>}	103.8800	0.949	4	103.8800	0.900	4	103.2798	1.439	6	103.3045	1.571	11	103.1588	1.683	12	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,6a]-3:S[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]HH)	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]HH){2|C<3>,2|O<1>,3|H<1>}	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2{4|C<3>}	102.3730	0.000	1	102.3730	0.000	1	103.2798	1.439	6	103.3045	1.571	11	103.1588	1.683	12	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,6a]-3:S[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]HH)	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{1|F<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]HH){1|C<3>,1|F<1>,2|O<1>,3|H<1>}	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2{2|C<3>}	101.7860	0.000	1	101.7860	0.000	1	103.2798	1.439	6	103.3045	1.571	11	103.1588	1.683	12	102.5006	2.360	18
474	727	959	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:4:1:1:	3:3:4:	4:4:1:1:	C[5,6a]-3:S[5]-4:H-1:H-1:	C[6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]S[5]HH)	S[5](C[5]C[5,6a]HH)2(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|H<1>,3|C<3>}	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]S[5]HH){2|O<1>,3|H<1>,4|C<3>}	S[5](C[5]C[5,6a]HH)2(O)2{2|C<3>}	103.8727	0.949	4	103.8727	0.901	4	103.8727	0.901	4	103.3045	1.571	11	103.1588	1.683	12	102.5006	2.360	18
474	727	960	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	N[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:N[5]-2:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,5,6,6]-4:C[5]-3:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2N[5])(N[5]C[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2N[5])(N[5]C[5]){10|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2){1|N<3>,9|C<3>}	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5]){9|C<3>}	109.5100	0.000	1	109.5100	0.000	1	109.5100	0.000	1	110.3920	1.556	2	110.3920	1.556	2	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	N[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:N[5]-2:	C[5,5,6,6]-4:C[5,6a,6a]-3:C[5,6,6a]-3:	C[5,5,6,6]-4:C[5]-3:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2N[5])(N[5]C[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2N[5])(N[5]C[5]){10|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a]){1|N<3>,9|C<3>}	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5]){9|C<3>}	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	110.3920	1.556	2	110.3920	1.556	2	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5,6]	C[5,6a]	N[5]	4:3:2:4:	4:3:3:	4:3:	C[5,5,6]-4:C[5,6a]-3:N[5]-2:C[6]-4:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6a]-3:	C[5,5,6](C[5,5,6]C[5,6a]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a])(C[6]C[6]HH)	C[5,6a](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])	C[5,5,6](C[5,5,6]C[5,6a]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a])(C[6]C[6]HH){4|H<1>,5|C<3>}	C[5,6a](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>}	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:2:2:	3:4:3:	4:3:	C[5,6a]-3:N[5,5a]-3:N[5]-2:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(N[5]C[5])2	C[5,6a](C[5,6a]C[5,5a]C[6a])(C[5,5]N[5,5a]N[5]2)(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]N[5,5a]N[5])(C[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(N[5]C[5])2{1|H<1>,1|N<2>,6|C<3>}	C[5,6a](C[5,6a]C[5,5a]C[6a])(C[5,5]N[5,5a]N[5]2)(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]N[5,5a]N[5])(C[5]C[6a]C[5]){7|C<3>}	111.3490	1.998	2	111.3490	3.993	2	111.3490	3.993	2	111.3490	3.993	2	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:2:2:	4:3:3:	4:3:	C[5,6a]-3:C[5]-3:N[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5])(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5])(O[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[6a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	116.0240	0.000	1	116.0240	0.000	1	116.0240	0.000	1	116.0240	0.000	1	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:3:2:	4:3:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:N[5]-2:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O)(N[5]N[5])	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a])	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O)(N[5]N[5]){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]){1|N<3>,1|O<1>,4|C<3>}	112.6190	0.000	1	112.6190	0.000	1	112.6190	0.000	1	112.6190	0.000	1	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(N[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(N[5]C[5]){1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]O){1|H<1>,5|C<3>}	108.9765	1.204	2	108.9765	1.450	2	108.9765	1.450	2	108.9765	1.450	2	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C[5]-4:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]O[5]HH)(N[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]O[5]HH)(N[5]C[5]){3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]H){1|O<2>,2|H<1>,4|C<3>}	108.8500	0.000	1	108.8500	0.000	1	108.8500	0.000	1	108.8500	0.000	1	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]N[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]N)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5]C[5])(H){1|N<3>,1|S<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]N[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,2|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]N){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	110.4050	0.000	1	110.4050	0.000	1	111.4040	0.885	3	111.4040	0.885	3	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]N[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5])(H){3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]N[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	111.9035	0.523	2	111.9035	0.273	2	111.4040	0.885	3	111.4040	0.885	3	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:2:1:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5,6])(H)	C[5,6a](C[5,5]C[5,5]N[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6]C[5,6]C[6]O[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5,6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,5]C[5,5]N[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6]C[5,6]C[6]O[5]){1|N<2>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	114.7795	1.266	4	114.7795	1.602	4	114.7795	1.602	4	114.7795	1.602	4	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5]){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	108.8010	0.000	1	108.4585	0.235	2	108.4585	0.235	2	108.4585	0.235	2	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5]){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	108.1160	0.000	1	108.4585	0.235	2	108.4585	0.235	2	108.4585	0.235	2	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|H<1>,1|S<2>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	107.6050	0.000	2	107.6050	0.000	2	110.3190	6.457	10	110.3190	6.457	10	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a]H)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6]S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a]H)(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|H<1>,1|S<2>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6]S){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	109.6940	0.471	2	109.6940	0.222	2	110.3190	6.457	10	110.3190	6.457	10	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|Cl<1>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	111.8240	0.000	1	111.8240	0.000	1	110.3190	6.457	10	110.3190	6.457	10	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	109.8647	0.895	3	110.0765	0.713	4	110.3190	6.457	10	110.3190	6.457	10	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	110.7120	0.000	1	110.0765	0.713	4	110.3190	6.457	10	110.3190	6.457	10	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|H<1>,1|S<1>,1|S<4>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S){1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	116.4620	0.000	1	116.4620	0.000	1	110.3190	6.457	10	110.3190	6.457	10	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]N[5]O)(N[5]C[5]){1|O<1>,2|C<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	114.8130	0.000	1	114.8130	0.000	1	115.6545	4.421	4	115.6545	4.421	4	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]){1|N<2>,1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	115.9350	2.482	3	115.9350	6.160	3	115.6545	4.421	4	115.6545	4.421	4	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	4:3:3:2:	4:3:2:	4:3:	C[3,5]-4:C[5,6a]-3:C[5,6a]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:N[6a]-2:	C[5,5]-4:C[5]-3:	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(N[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[3,5]N[5])(C[5,6a]C[5,6a]N[6a])(N[6a]C[6a,6a])	N[5](C[5,5]C[5,6a]2C[3,5])(C[5]C[3,5]C[6a])	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(N[5]C[5]){1|N<2>,2|H<1>,8|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3,5]N[5])(C[5,6a]C[5,6a]N[6a])(N[6a]C[6a,6a]){2|C<4>,6|C<3>}	N[5](C[5,5]C[5,6a]2C[3,5])(C[5]C[3,5]C[6a]){1|C<4>,1|N<2>,7|C<3>}	107.8675	1.433	2	107.8675	2.054	2	107.8675	2.054	2	107.8675	2.054	2	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	4:3:3:2:	4:3:3:	4:3:	C[3,5]-4:C[5,6a]-3:C[5,6a]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(N[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[3,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]2C[3,5])(C[5]C[3,5]C[6a])	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(N[5]C[5]){1|N<2>,2|H<1>,8|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){2|C<4>,2|H<1>,2|N<2>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[3,5])(C[5]C[3,5]C[6a]){1|C<4>,1|N<2>,7|C<3>}	113.9875	0.394	2	113.9875	0.155	2	113.9875	0.155	2	113.9875	0.155	2	111.8804	10.195	35	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5]	C[5a]	N[5]	3:2:2:4:	4:2:2:	4:3:	C[5a]-3:N[5]-2:S[5]-2:C-4:	C[5]-4:N[5a]-2:S[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH)	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5](C[5]C[5a]S[5]C)(C[5]C[5]O)	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	N[5](C[5]C[5a]S[5]C)(C[5]C[5]O){1|N<2>,1|S<2>,2|C<4>}	109.9680	0.000	1	109.9680	0.000	1	109.9680	0.000	1	109.9680	0.000	1	110.7747	4.190	6	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5]	C[5a]	N[5]	3:2:4:2:	4:3:2:	4:3:	C[5a]-3:O[5]-2:C-4:N[5]-2:	C[5]-4:C[5a]-3:O[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]O[5a])(O[5]C[5,5])(CC[6a]HO)(N[5]C[5])	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(O[5a]C[5a])	N[5](C[5]C[5a]O[5]C)(C[5]C[5,5]H)	C[5](C[5a]C[5a]O[5a])(O[5]C[5,5])(CC[6a]HO)(N[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5a]O[5]C)(C[5]C[5,5]H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	110.9550	0.000	1	110.9550	0.000	1	110.9550	0.000	1	110.9550	0.000	1	110.7747	4.190	6	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5]	C[5a]	N[5]	3:3:2:2:	4:2:2:	3:4:	C[5a]-3:C[5a]-3:N[5]-2:S[5]-2:	C[5]-4:N[5a]-2:S[5a]-2:	C[5,6a]-3:C[5]-4:	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a])(S[5]C[5,6a])	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2S[5])	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a])(S[5]C[5,6a]){6|C<3>}	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<2>,1|S<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2S[5]){1|H<1>,2|C<3>,2|N<2>,2|S<2>}	111.5300	2.929	2	111.5300	8.578	2	111.5300	8.578	2	111.5300	8.578	2	110.7747	4.190	6	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5]	C[5a]	N[5]	3:4:2:1:	4:3:2:	4:3:	C[5a]-3:C[5]-4:N[5]-2:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]S[5a])(C[5]C[5]CO)(N[5]C[5])(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]CO)(N[5]C[5])(H){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N){1|O<2>,1|S<2>,2|C<3>,2|H<1>}	112.5860	0.000	1	112.5860	0.000	1	112.5860	0.000	1	112.5860	0.000	1	110.7747	4.190	6	111.6710	8.817	44
474	727	960	0:SP3_SP2_SP2	C[5]	C[5a]	N[5]	3:4:2:4:	4:3:3:	4:3:	C[5a]-3:C[5]-4:N[5]-2:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5])(CHOO)	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5](C[5]C[5a]C[5]C)(C[5]C[5]C)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5])(CHOO){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5a]C[5]C)(C[5]C[5]C){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	108.0790	0.000	1	108.0790	0.000	1	108.0790	0.000	1	108.0790	0.000	1	110.7747	4.190	6	111.6710	8.817	44
474	727	960	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:3:2:	4:3:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:N[5]-2:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O)(N[5]N[5])	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a])	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O)(N[5]N[5]){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]){1|N<3>,1|O<1>,4|C<3>}	103.0620	0.000	1	103.0620	0.000	1	103.0620	0.000	1	103.0620	0.000	1	104.5317	1.729	3	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C[5]-4:N[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]O[5]HH)(N[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]O[5]HH)(N[5]C[5]){3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<2>,3|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]H){1|O<2>,2|H<1>,4|C<3>}	104.9360	0.000	1	104.9360	0.000	1	104.9360	0.000	1	104.9360	0.000	1	104.5317	1.729	3	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	N[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2N[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	105.5970	0.000	1	105.5970	0.000	1	105.5970	0.000	1	105.5970	0.000	1	104.5317	1.729	3	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[5]	3:2:4:2:	4:3:3:	4:4:	C[5,6a]-3:S[6]-2:C[6]-4:N[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:S[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(S[6]C[5a,6])(C[6]C[6]HH)(N[5]S[5])	C[5,6a](C[5,6]C[6]N[5]S[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	N[5](C[5,6]C[5,6a]C[6]S[6])(S[5]C[5,6a]OO)	C[5,6](C[5,6a]C[5,6a]C[6a])(S[6]C[5a,6])(C[6]C[6]HH)(N[5]S[5]){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6]C[6]N[5]S[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[5](C[5,6]C[5,6a]C[6]S[6])(S[5]C[5,6a]OO){1|C<4>,2|H<1>,3|C<3>}	104.9760	0.000	1	104.9760	0.000	1	104.9760	0.000	1	104.9760	0.000	1	104.4688	0.086	5	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6]-3:N[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(N[5]C[5])	C[5,6a](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C)	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(N[5]C[5]){1|C<4>,2|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){3|H<1>,5|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a]){1|H<1>,7|C<3>}	104.2700	0.000	2	104.2700	0.000	2	104.2700	0.000	2	104.3420	0.007	4	104.4688	0.086	5	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6]-3:N[5]-2:	C[5,6]-4:C[6a,6a]-3:C[5,6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(N[5]C[5])	C[5,6a](C[5,6]C[6,6a]C[6]N[5])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(N[5]C[5]){2|H<1>,7|C<3>}	C[5,6a](C[5,6]C[6,6a]C[6]N[5])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5]){3|H<1>,7|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a]){1|H<1>,7|C<3>}	104.4140	0.000	2	104.4140	0.000	2	104.4140	0.000	2	104.3420	0.007	4	104.4688	0.086	5	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:2:1:1:	3:4:3:	4:3:	C[5,6a]-3:N[5]-2:Cl-1:Cl-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(Cl)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]Cl2)(C[6a]C[6a]H)	N[5](C[5]C[5,6a]Cl2)(C[5]C[5,6a]Cl)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(Cl)2{1|Cl<1>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]Cl2)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|H<1>}	N[5](C[5]C[5,6a]Cl2)(C[5]C[5,6a]Cl){2|C<3>}	107.3040	0.000	1	107.2315	0.011	2	107.2315	0.011	2	107.2315	0.011	2	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:2:1:1:	3:4:3:	4:3:	C[5,6a]-3:N[5]-2:Cl-1:Cl-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(Cl)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]Cl2)(C[6a]C[6a]H)	N[5](C[5]C[5,6a]Cl2)(C[5]C[5,6a]Cl)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(Cl)2{1|Cl<1>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]Cl2)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,1|H<1>}	N[5](C[5]C[5,6a]Cl2)(C[5]C[5,6a]Cl){2|C<3>}	107.1590	0.000	1	107.2315	0.011	2	107.2315	0.011	2	107.2315	0.011	2	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:2:3:3:	3:3:4:	4:4:	C[5,6a]-3:N[5]-2:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCN)(COO)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCN)(COO){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC){1|Cl<1>,1|C<3>,1|H<1>,2|O<1>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO){2|C<3>}	105.7720	0.000	1	105.7720	0.000	1	105.7720	0.000	1	105.7720	0.000	1	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:N[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CCHN)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CCHN)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CH){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	101.2495	0.528	2	101.2495	0.279	2	101.2495	0.279	2	101.2495	0.279	2	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:N[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCHH)(CH3)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCHH)(CH3){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC){1|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO){2|C<3>}	105.6550	0.000	1	105.6550	0.000	1	105.6550	0.000	1	105.6550	0.000	1	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:3:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:N[5]-2:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5])(SC[6a])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]S)(C[6a]C[6a]H)	N[5](C[5]C[5,6a]C[6a]S)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5])(SC[6a]){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]S)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]S)(C[5]C[5,6a]O){4|C<3>}	101.7340	0.000	1	101.7340	0.000	1	101.7340	0.000	1	101.7340	0.000	1	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:3:2:4:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:N[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5])(CFFS)	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]N[5]C)(C[6a]C[6a]H)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]CO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5])(CFFS){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]N[5]C)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]CO){4|C<3>}	107.2900	0.000	1	107.2900	0.000	1	107.2900	0.000	1	107.2900	0.000	1	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]2N[5])(C[6a]C[6a]H)	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5]){2|O<1>,5|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]2N[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO){6|C<3>}	103.7750	1.332	2	103.7750	1.775	2	103.7750	1.775	2	103.7750	1.775	2	104.6788	6.122	11	104.6003	3.622	19
474	727	960	5:SP3_SP2_SP2	C[5]	C[5,6a]	N[5]	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C-4:N[5]-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(N[5]S[5])(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CH)	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(N[5]S[5])(H){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CH){1|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO){2|C<3>}	106.5040	0.000	1	106.5040	0.000	1	106.5040	0.000	1	106.5040	0.000	1	104.6788	6.122	11	104.6003	3.622	19
474	727	976	0:SP3_SP2_SP2	C[3x5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[3x5]-4:N[5]-3:O[5]-2:	C[3x5]-4:C[5,6a]-3:C[6a]-3:	C[3x5]-4:C[5]-3:	C[3x5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5]3)(N[5]C[5]C)(O[5]C[5])	C[5,6a](C[3x5]C[3x5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[3x5]C[5,6a]C[3x5]N[5])(C[5]C[5]N)	C[3x5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5]3)(N[5]C[5]C)(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a](C[3x5]C[3x5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,6|C<3>}	O[5](C[3x5]C[5,6a]C[3x5]N[5])(C[5]C[5]N){1|C<2>,6|C<3>}	110.1410	0.000	1	109.8440	0.176	2	109.8440	0.176	2	109.8440	0.176	2	109.8440	0.176	2	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[3x5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[3x5]-4:N[5]-3:O[5]-2:	C[3x5]-4:C[5,6a]-3:C[6a]-3:	C[3x5]-4:C[5]-3:	C[3x5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5]3)(N[5]C[5]C)(O[5]C[5])	C[5,6a](C[3x5]C[3x5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[3x5]C[5,6a]C[3x5]N[5])(C[5]C[5]N)	C[3x5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5]3)(N[5]C[5]C)(O[5]C[5]){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,6a](C[3x5]C[3x5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O[5](C[3x5]C[5,6a]C[3x5]N[5])(C[5]C[5]N){1|C<2>,1|C<4>,5|C<3>}	109.5470	0.000	1	109.8440	0.176	2	109.8440	0.176	2	109.8440	0.176	2	109.8440	0.176	2	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	O[5]	3:3:4:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:O[5]-2:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,5,6,6]-4:N[5]-2:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2)	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5]){9|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2){1|N<2>,9|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]){7|C<3>}	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	109.5683	0.453	4	109.4478	1.346	6	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	O[5]	3:3:4:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:O[5]-2:	C[5,5,6,6]-4:C[5,6a,6a]-3:C[5,6,6a]-3:	C[5,5,6,6]-4:N[5]-2:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5]){9|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a]){1|N<2>,9|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]){7|C<3>}	109.4080	0.000	1	109.4080	0.000	1	109.2355	0.060	2	109.5683	0.453	4	109.4478	1.346	6	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	O[5]	3:3:4:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:O[5]-2:	C[5,5,6,6]-4:C[5,6a,6a]-3:C[5,6,6a]-3:	C[5,5,6,6]-4:N[5]-2:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5]){9|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a]){1|N<2>,9|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]){7|C<3>}	109.0630	0.000	1	109.0630	0.000	1	109.2355	0.060	2	109.5683	0.453	4	109.4478	1.346	6	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	O[5]	3:3:4:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:O[5]-2:	C[5,5,6,6]-4:C[5,6a,6a]-3:C[5a,6,6a]-3:	C[5,5,6,6]-4:N[5]-2:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]N[5]){9|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a]){1|N<2>,9|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]){7|C<3>}	110.5560	0.000	1	110.5560	0.000	1	110.5560	0.000	1	109.5683	0.453	4	109.4478	1.346	6	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	O[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:O[5]-2:	C[5,5,6,6]-4:C[5,6a,6a]-3:C[5a,6,6a]-3:	C[5,5,6,6]-4:C[5]-3:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]C[5])	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]C[5])	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,5,6,6]C[5,6,6a]2C[5])(O[5]C[5]){10|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]O[5])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a]){10|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]C[5]){9|C<3>}	109.2070	2.280	2	109.2070	5.197	2	109.2070	5.197	2	109.2070	5.197	2	109.4478	1.346	6	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	O[5]	4:3:2:3:	4:3:3:	4:3:	C[5,5,6]-4:C[5,6,6a]-3:O[5]-2:C[6]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5,6a]-3:	C[5,5,6](C[5,5,6]C[5,6,6a]C[6]O[5])(C[5,6,6a]C[5,6a]C[6,6a])(O[5]C[5,6a])(C[6]C[6]O)	C[5,6,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])	O[5](C[5,5,6]C[5,6,6a]C[5,5,6]C[6])(C[5,6a]C[5,6,6a]C[6a])	C[5,5,6](C[5,5,6]C[5,6,6a]C[6]O[5])(C[5,6,6a]C[5,6a]C[6,6a])(O[5]C[5,6a])(C[6]C[6]O){1|H<1>,1|O<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6]){1|O<1>,3|H<1>,5|C<3>}	O[5](C[5,5,6]C[5,6,6a]C[5,5,6]C[6])(C[5,6a]C[5,6,6a]C[6a]){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	111.1115	0.438	2	111.1115	0.192	2	111.1115	0.192	2	111.1115	0.192	2	111.1115	0.192	2	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6]	C[5,6a]	O[5]	4:3:2:2:	4:3:3:	4:3:	C[3x5,6]-4:C[5,6a]-3:O[6]-2:O[5]-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(O[5]C[5])	C[5,6a](C[5,5,6]C[3x5,6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5,6]C[3x5,6]C[5,6a]O[6])(C[5]C[5,5]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(O[5]C[5]){1|C<4>,1|N<3>,2|H<1>,2|O<1>,5|C<3>}	C[5,6a](C[5,5,6]C[3x5,6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5,6]C[3x5,6]C[5,6a]O[6])(C[5]C[5,5]O){1|C<4>,1|N<3>,5|C<3>}	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	110.1882	1.751	5	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6]	C[5,6a]	O[5]	4:3:2:4:	4:3:3:	4:3:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:C[6]-4:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6a]-3:	C[5,5,6](C[5,5,6]C[5,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]HH)	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])	C[5,5,6](C[5,5,6]C[5,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]HH){1|C<4>,4|C<3>,6|H<1>}	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){3|C<3>,3|C<4>,4|H<1>}	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a]){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	110.8330	0.054	2	109.9098	1.818	4	109.9098	1.818	4	109.9098	1.818	4	110.1882	1.751	5	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6]	C[5,6a]	O[5]	4:3:2:4:	4:3:3:	4:3:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:C[6]-4:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6a]-3:	C[5,5,6](C[5,5,6]C[5,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]HH)	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])	C[5,5,6](C[5,5,6]C[5,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]HH){1|N<3>,1|S<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|S<4>,2|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a]){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	107.9760	0.000	1	109.9098	1.818	4	109.9098	1.818	4	109.9098	1.818	4	110.1882	1.751	5	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5,6]	C[5,6a]	O[5]	4:3:2:4:	4:3:3:	4:3:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:C[6]-4:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6a]-3:	C[5,5,6](C[5,5,6]C[5,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]HH)	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])	C[5,5,6](C[5,5,6]C[5,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]HH){4|H<1>,5|C<3>}	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>}	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|N<2>,3|H<1>,5|C<3>}	109.9970	0.000	1	109.9098	1.818	4	109.9098	1.818	4	109.9098	1.818	4	110.1882	1.751	5	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,5a]	O[5]	3:4:2:4:	3:4:3:	4:3:	C[5,5a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]C)(N[5a]C[5a,6a]C)	O[5](C[5,5]C[5,5a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]C)(N[5a]C[5a,6a]C){3|H<1>,4|C<3>}	O[5](C[5,5]C[5,5a]C[5,5]C)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6])(O[5]C[5,6a])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6])(O[5]C[5,6a])(O[5]C[5]){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a]){1|H<1>,6|C<3>}	107.2650	0.000	1	107.2650	0.000	1	107.2650	0.000	1	107.2650	0.000	1	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:2:3:	3:4:3:	3:4:	C[5,6a]-3:C[5]-3:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C)(O[5]C[5,6a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]N[6])	O[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C)(O[5]C[5,6a])(C[5]N[5]O){1|C<4>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]N[6]){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	114.2900	0.000	1	114.2900	0.000	1	114.2900	0.000	1	114.2900	0.000	1	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:2:3:	4:3:3:	3:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:N[5]-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(N[5]C[5]H)	C[5,6a](C[5,5]C[5,6a]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]2N[5])	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(N[5]C[5]H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[5,6a](C[5,5]C[5,6a]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]2N[5]){2|H<1>,6|C<3>}	109.3310	1.659	2	109.3310	2.752	2	109.3310	2.752	2	109.3310	2.752	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]Cl)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]N)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]Cl){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]N){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	112.9810	0.000	1	112.9810	0.000	1	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	111.4810	0.000	1	111.4113	0.226	3	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|O<1>,2|N<3>,3|C<3>}	111.3765	0.667	2	111.4113	0.226	3	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(C[5]N[5]O)(O[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	113.4280	0.000	1	113.4280	0.000	1	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	113.8770	0.419	2	113.8770	0.175	2	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,4|C<3>}	113.3460	0.000	1	111.3683	2.943	3	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	110.4760	0.000	1	111.3683	2.943	3	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	110.2830	0.000	1	111.3683	2.943	3	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[5]O[5]C)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[5]O[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O){1|N<3>,1|O<1>,3|C<3>}	110.5680	0.000	1	110.5680	0.000	1	112.0973	2.074	11	112.0973	2.074	11	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(O[5]C[5]){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|I<1>,2|H<1>,5|C<3>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O){1|I<1>,5|C<3>}	110.6590	0.000	1	110.6590	0.000	1	110.6590	0.000	1	111.1316	2.805	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]N[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]N[5]){7|C<3>}	109.6445	0.795	2	109.6445	0.633	2	110.7050	3.690	3	111.1316	2.805	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]N[5]C)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]N[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]O){1|N<3>,1|O<1>,3|C<3>}	112.8260	0.000	1	112.8260	0.000	1	110.7050	3.690	3	111.1316	2.805	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6a]-3:N[5,5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5,5]C[5]2)(O[5]C[5])	C[5,6a](C[5,5]N[5,5]C[6a]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5,5]C[5]2)(O[5]C[5]){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]N[5,5]C[6a]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]O){1|C<4>,1|H<1>,5|C<3>}	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	111.1316	2.805	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6a]-3:Si[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(Si[5]C[5,6a]CC)(O[5]C[5,6a])	C[5,6a](C[5,5]C[5,6a]Si[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2Si[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])2(Si[5]C[5,6a]CC)(O[5]C[5,6a]){2|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]Si[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){1|H<1>,3|C<4>,5|C<3>}	O[5](C[5,5]C[5,6a]2Si[5])(C[5,6a]C[5,6a]C[6a]){3|C<4>,6|C<3>}	112.9875	0.322	2	112.9875	0.104	2	112.9875	0.104	2	112.9875	0.104	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[3x5]-4:O[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2C)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5,5]C[3x5]O[5]H)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2C)(O[5]C[5])(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5,5]C[3x5]O[5]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]C[6a]){1|C<4>,6|C<3>}	110.6620	0.000	1	110.6620	0.000	1	110.6620	0.000	1	110.6620	0.000	1	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5,6]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2C)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5,6]O[5]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,5,6]C[5,6a]H)(C[5]C[5,6]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2C)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,5]C[5,5,6]O[5]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,5,6]C[5,6a]H)(C[5]C[5,6]O){1|O<2>,5|C<3>}	110.0195	0.364	2	110.0195	0.133	2	110.0195	0.133	2	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:B[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]B[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(B[5]C[5]O[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]B[5])(H){1|H<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H){1|B<3>,1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5,5]H)(B[5]C[5]O[5]){1|Fe<10>,1|H<1>,2|C<3>,3|C<4>}	110.1980	0.665	4	110.1980	0.443	4	110.8639	1.276	14	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:B[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]B[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(B[5]C[6a]O[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]B[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H){1|B<3>,1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5,5]H)(B[5]C[6a]O[5]){1|C<4>,1|H<1>,4|C<3>}	111.1302	1.191	10	111.1302	1.419	10	110.8639	1.276	14	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	110.2260	0.000	1	110.5125	0.371	6	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<2>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O){1|C<4>,1|H<1>,3|C<3>}	110.5083	0.912	3	110.5125	0.371	6	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H){1|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O){1|C<4>,1|H<1>,3|C<3>}	110.4810	0.000	1	110.5125	0.371	6	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H){1|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O){1|C<4>,1|H<1>,3|C<3>}	110.8430	0.000	1	110.5125	0.371	6	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(O[5]C[5])(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]H){1|C<4>,3|C<3>}	111.7140	0.000	1	111.7140	0.000	1	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){1|O<1>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<2>,2|C<3>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>}	112.0910	0.612	2	112.0910	0.375	2	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){2|H<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H){1|H<1>,1|O<2>,3|C<3>}	112.2265	1.295	2	112.2265	1.676	2	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]N[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(O[5]C[5])(H){1|H<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]N[5]){1|H<1>,1|O<2>,4|C<3>}	112.3620	0.000	1	112.3620	0.000	1	111.3155	1.081	12	110.9971	1.185	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(O[5]C[5]){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a]){1|C<4>,2|H<1>,5|C<3>}	112.7720	0.000	1	112.7720	0.000	1	112.7720	0.000	1	112.7720	0.000	1	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(O[5]C[5,6a])(OH)	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(O[5]C[5,6a])(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	108.7430	0.000	1	108.7430	0.000	1	108.3509	1.026	8	108.3509	1.026	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(O[5]C[5,6a])(OH)	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(O[5]C[5,6a])(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|O<2>,5|C<3>}	108.6144	1.099	5	108.2949	1.168	7	108.3509	1.026	8	108.3509	1.026	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(O[5]C[5,6a])(OH)	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(O[5]C[5,6a])(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a]){2|O<2>,5|C<3>}	107.4960	0.625	2	108.2949	1.168	7	108.3509	1.026	8	108.3509	1.026	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	3:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5a]-3:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]CC)(O[5]C[5,5a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]CC)(O[5]C[5,5a])(C[5]N[5]O){1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>,5|C<3>}	109.5080	0.000	1	109.5080	0.000	1	109.5080	0.000	1	110.0522	1.523	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	3:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	110.1882	1.381	4	110.1882	1.907	4	110.1882	1.907	4	110.0522	1.523	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]C[5,6])(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,3|H<1>,5|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.0660	0.000	1	111.4755	0.697	2	112.3143	1.172	4	112.3143	1.172	4	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]C[5,6])(C[5]N[5]O){1|H<1>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	110.8850	0.000	1	111.4755	0.697	2	112.3143	1.172	4	112.3143	1.172	4	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a]H)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a]H)(O[5]C[5,6])(C[5]N[5]O){1|H<1>,2|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	113.1530	0.058	2	113.1530	0.003	2	112.3143	1.172	4	112.3143	1.172	4	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	4:3:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:N[5]-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(O[5]C[5,6a])(N[5]C[5]C)	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(O[5]C[5,6a])(N[5]C[5]C){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	112.6305	0.013	2	112.6305	0.000	2	112.6305	0.000	2	112.6305	0.000	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:4:	3:4:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:B[5]-3:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(O[5]B[5])(CH3)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]O[5]C)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C)(B[5]O[5]C)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(O[5]B[5])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]O[5]C)(C[6a]C[6a]H){1|B<3>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C)(B[5]O[5]C){1|C<4>,3|C<3>}	110.7680	0.227	4	110.7680	0.052	4	110.7680	0.052	4	110.7680	0.052	4	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:4:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3)	C[5,6a](C[5,5]C[5,5]O[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a]){1|H<1>,2|N<3>,4|C<3>}	108.9370	0.000	1	108.7965	0.039	2	108.7965	0.039	2	108.7965	0.039	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:4:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3)	C[5,6a](C[5,5]C[5,5]O[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a]){1|H<1>,2|N<3>,4|C<3>}	108.6560	0.000	1	108.7965	0.039	2	108.7965	0.039	2	108.7965	0.039	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(O[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(O[5]N[5]){2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]){1|N<2>,2|H<1>,4|C<3>}	111.9930	0.000	2	111.9930	0.000	2	112.5347	0.880	3	112.5347	0.880	3	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5]){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	113.6180	0.000	1	113.6180	0.000	1	112.5347	0.880	3	112.5347	0.880	3	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	112.0560	0.000	1	112.5090	0.985	3	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Br<1>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	113.6470	0.000	1	112.5090	0.985	3	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	111.8240	0.000	1	112.5090	0.985	3	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,6|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	108.2450	0.000	1	109.1375	1.593	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,6|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	110.0300	0.000	1	109.1375	1.593	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	111.2720	0.000	1	111.1070	0.054	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Br<1>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	110.9420	0.000	1	111.1070	0.054	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|I<1>,1|O<1>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	113.8570	1.168	2	113.8570	1.365	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	113.2450	0.000	1	112.8815	0.264	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	112.5180	0.000	1	112.8815	0.264	2	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]Br)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|Br<1>,1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]Br){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	112.0140	0.000	1	112.0140	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]Cl)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|Cl<1>,1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]Cl){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	111.4030	0.000	1	111.4030	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]N)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]N){1|C<2>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	110.2640	0.000	1	110.2640	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	111.9150	0.000	1	113.0984	1.072	10	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Br<1>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	112.6775	0.800	2	113.0984	1.072	10	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	114.5780	0.000	1	113.0984	1.072	10	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	113.1893	1.001	6	113.0984	1.072	10	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	112.9150	0.000	1	112.9150	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]O[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]O[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]C)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]O[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]C){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	114.1180	0.000	1	114.1180	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|S<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	110.2120	0.000	1	110.2120	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]C){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	112.7520	0.000	1	112.7520	0.000	1	112.3627	2.331	28	112.3627	2.331	28	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5,6]-4:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2H)(C[6a]C[6a]N[6a])(O[5]C[5])	C[5,6a](C[5,5]C[5,5,6]C[6a]O[5])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,5,6]C[5,6a]C[6a])(C[5]C[5,6]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2H)(C[6a]C[6a]N[6a])(O[5]C[5]){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5,6]C[6a]O[5])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,5,6]C[5,6a]C[6a])(C[5]C[5,6]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	107.8940	0.000	1	107.8940	0.000	1	107.8940	0.000	1	111.6444	9.202	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,5|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N){1|C<2>,1|N<3>,1|O<1>,4|C<3>}	111.0400	0.000	1	111.0400	0.000	1	113.3550	6.029	3	111.6444	9.202	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|N<3>,2|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	115.9300	0.000	1	115.9300	0.000	1	113.3550	6.029	3	111.6444	9.202	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]){1|C<2>,1|N<3>,1|O<1>,6|C<3>}	113.0950	0.000	1	113.0950	0.000	1	113.3550	6.029	3	111.6444	9.202	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(N[5]C[5]C[6])(O[5]C[5,6a])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(N[5]C[5]C[6])(O[5]C[5,6a]){1|O<1>,2|C<4>,2|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	111.6444	9.202	5	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>,7|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	108.3880	2.534	2	108.3880	6.423	2	108.5623	2.715	8	108.5623	2.715	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]O)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]O){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	110.9060	0.000	1	110.9060	0.000	1	108.5623	2.715	8	108.5623	2.715	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]ClH)(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]ClH)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>,7|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	108.3030	2.367	2	108.3030	5.605	2	108.5623	2.715	8	108.5623	2.715	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HN)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HN)(O[5]C[5]){1|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	108.1165	0.740	2	108.1165	0.548	2	108.5623	2.715	8	108.5623	2.715	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]HH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]HH)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	107.9770	0.000	1	107.9770	0.000	1	108.5623	2.715	8	108.5623	2.715	8	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O){2|C<3>,3|N<3>,4|H<1>}	107.0470	0.000	1	107.5040	0.418	2	107.5040	0.418	2	107.5040	0.418	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O){2|C<3>,3|N<3>,4|H<1>}	107.9610	0.000	1	107.5040	0.418	2	107.5040	0.418	2	107.5040	0.418	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	4:3:3:	4:3:	C[5,5]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(OH)	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(OH){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a]){1|H<1>,6|C<3>}	110.9340	0.000	1	110.9340	0.000	1	110.9340	0.000	1	110.9340	0.000	1	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	4:3:2:4:	4:3:3:	4:3:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:C-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)	C[5,6a](C[5,5]C[5,5,6]O[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,5,6]C[5,6a]C)(C[5]C[5,6]O)	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5,6]O[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,5,6]C[5,6a]C)(C[5]C[5,6]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	108.8600	0.000	1	108.8600	0.000	1	108.8600	0.000	1	108.8600	0.000	1	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	4:3:3:2:	4:3:3:	4:3:	C[5,5]-4:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]S)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5]){1|N<3>,1|O<1>,1|S<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|F<1>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]S){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	113.3520	0.000	1	113.3520	0.000	1	113.3520	0.000	1	113.5495	0.078	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	4:3:3:2:	4:3:3:	4:3:	C[5,6]-4:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	113.7470	0.000	1	113.7470	0.000	1	113.7470	0.000	1	113.5495	0.078	2	111.1095	3.902	127	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5a]	O[5]	3:3:4:2:	4:2:2:	4:2:	C[5a]-3:N[5,5]-3:C[5]-4:O[5]-2:	C[5,5]-4:N[5a]-2:O[5a]-2:	C[5,5]-4:N[5]-2:	C[5,5](C[5a]N[5a]O[5a])(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]N[5])	C[5a](C[5,5]N[5,5]C[5]O[5])(N[5a]C[5a])(O[5a]N[5a])	O[5](C[5,5]N[5,5]C[5a]C[5])(N[5]C[5])	C[5,5](C[5a]N[5a]O[5a])(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]N[5]){1|N<2>,2|C<3>,4|H<1>}	C[5a](C[5,5]N[5,5]C[5]O[5])(N[5a]C[5a])(O[5a]N[5a]){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	O[5](C[5,5]N[5,5]C[5a]C[5])(N[5]C[5]){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	107.7710	0.000	1	107.7710	0.000	1	107.7710	0.000	1	107.7710	0.000	1	107.2613	0.917	4	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5a]	O[5]	4:3:4:2:	4:3:2:	4:3:	C[5,5]-4:C[5a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5a]-3:O[5a]-2:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(O[5]C[5,6a])	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	O[5](C[5,5]C[5,5]C[5a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(O[5]C[5,6a]){1|O<2>,3|H<1>,7|C<3>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,5]C[5a]C[5])(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,2|O<2>,4|C<3>}	106.7820	0.000	1	106.7820	0.000	1	106.7820	0.000	1	107.0913	1.202	3	107.2613	0.917	4	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5a]	O[5]	4:3:4:2:	4:3:2:	4:3:	C[5,5]-4:C[5a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5a]-3:S[5a]-2:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5a]C[5a]S[5a])(C[5]C[6a]C[5]H)(O[5]C[5,6a])	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5,5]C[5,5]C[5a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5a]C[5a]S[5a])(C[5]C[6a]C[5]H)(O[5]C[5,6a]){1|O<2>,3|H<1>,7|C<3>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,5]C[5a]C[5])(C[5,6a]C[5,6a]C[6a]){1|O<2>,1|S<2>,2|C<4>,2|H<1>,4|C<3>}	108.3090	0.000	1	107.2460	2.260	2	107.2460	2.260	2	107.0913	1.202	3	107.2613	0.917	4	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,5]	C[5a]	O[5]	4:3:4:2:	4:3:2:	4:3:	C[5,5]-4:C[5a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5a]-3:S[5a]-2:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5a]C[5a]S[5a])(C[5]C[6a]C[5]H)(O[5]C[5,6a])	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5,5]C[5,5]C[5a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5a]C[5a]S[5a])(C[5]C[6a]C[5]H)(O[5]C[5,6a]){1|O<2>,3|H<1>,7|C<3>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,5]C[5a]C[5])(C[5,6a]C[5,6a]C[6a]){1|O<2>,1|S<2>,2|C<4>,2|H<1>,4|C<3>}	106.1830	0.000	1	107.2460	2.260	2	107.2460	2.260	2	107.0913	1.202	3	107.2613	0.917	4	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	O[5]	3:4:2:3:	3:4:3:	4:3:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-3:	C[5a,6a]-3:C[5,6]-4:C[5a,6]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6]H)(O[5]C[5])(COO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5,6]O[5]C)(C[5a,6]N[5a]O[6])	O[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[6a]C[5])	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6]H)(O[5]C[5])(COO){1|C<2>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5,6]O[5]C)(C[5a,6]N[5a]O[6]){2|C<4>,2|H<1>,4|C<3>}	O[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[6a]C[5]){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	111.6950	0.000	1	111.6950	0.000	1	111.6950	0.000	1	111.6950	0.000	1	108.4510	8.352	3	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	O[5]	3:4:2:4:	3:4:3:	4:3:	C[5a,6]-3:C[5]-4:O[5]-2:C[6]-4:	C[5a,6a]-3:C[5,6]-4:C[5a,6]-3:	C[5,6]-4:C[5,6a]-3:	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5]C[5,6a]HH)(O[5]C[5,6a])(C[6]C[6]HH)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5]C[6]O[5])(C[5a,6]N[5a]S[6])	O[5](C[5,6]C[5a,6]C[5]C[6])(C[5,6a]C[5,6a]C[6a])	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5]C[5,6a]HH)(O[5]C[5,6a])(C[6]C[6]HH){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5]C[6]O[5])(C[5a,6]N[5a]S[6]){2|C<4>,4|C<3>,5|H<1>}	O[5](C[5,6]C[5a,6]C[5]C[6])(C[5,6a]C[5,6a]C[6a]){1|C<4>,4|C<3>,5|H<1>}	106.1510	0.000	1	106.1510	0.000	1	106.1510	0.000	1	106.1510	0.000	1	108.4510	8.352	3	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	O[5]	3:4:2:4:	4:3:2:	4:3:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:N[5a,6]-3:N[5a]-2:	C[5,6]-4:C[5]-3:	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3)	C[5a,6](C[5,6]C[5,6]O[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a])	O[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]O)	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3){1|C<4>,1|O<1>,2|C<3>,2|F<1>,2|H<1>}	C[5a,6](C[5,6]C[5,6]O[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a]){1|C<3>,2|C<4>,2|F<1>,3|H<1>}	O[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,3|H<1>}	107.5070	0.000	1	107.5070	0.000	1	107.5070	0.000	1	107.5070	0.000	1	108.4510	8.352	3	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:2:	4:3:	C[5,6a]-3:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5]C[5])(H)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]C[6a])(N[5a]N[5a])	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|P<4>,5|C<3>}	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O){1|N<2>,3|C<3>}	110.2130	0.000	1	110.2130	0.000	1	110.2130	0.000	1	110.2130	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H){1|O<1>,1|S<2>,3|C<3>,3|H<1>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O){4|C<3>}	110.4550	0.000	1	110.4550	0.000	1	110.7525	0.177	2	110.3167	0.658	3	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N)	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N){4|C<3>}	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O){4|C<3>}	111.0500	0.000	1	111.0500	0.000	1	110.7525	0.177	2	110.3167	0.658	3	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:3:	4:3:	C[5a]-3:C[5]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]2)(C[5]C[5]H)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]C)(C[5a]O[5a]C)	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O)	C[5](C[5a]C[5a]2)(C[5]C[5]H)(O[5]C[5])(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]C)(C[5a]O[5a]C){2|C<3>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O){1|C<4>,1|H<1>,2|C<3>}	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	110.3167	0.658	3	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:3:2:2:	3:4:2:	3:4:	C[5a]-3:C[6a]-3:O[5]-2:O[5]-2:	C[5a]-3:C[5]-4:N[5a]-2:	C[5,6a]-3:C[5]-4:	C[5](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O[5]C[5,6a])2	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a])	O[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]O[5])	C[5](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O[5]C[5,6a])2{1|N<2>,1|S<2>,2|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a]){6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]O[5]){1|H<1>,1|N<2>,5|C<3>}	107.5020	1.689	4	107.5020	2.851	4	107.5020	2.851	4	107.5020	2.851	4	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:3:2:4:	4:3:2:	4:3:	C[5a]-3:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(O[5]C[5])(CF3)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5]C[5a]C[5]C)(C[5]C[5]N)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(O[5]C[5])(CF3){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	O[5](C[5]C[5a]C[5]C)(C[5]C[5]N){1|H<1>,1|S<2>,2|C<3>}	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:3:	3:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5,6a]-3:C[5]-4:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	O[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(H){1|H<1>,1|N<3>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H){2|H<1>,5|C<3>}	109.8360	0.000	1	109.8360	0.000	1	109.8360	0.000	1	109.8360	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:3:	4:2:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:N[5]-2:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	O[5](C[5]C[5a]C[5]H)(N[5]C[5])	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]N[5])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|N<2>,3|C<3>,4|H<1>}	O[5](C[5]C[5a]C[5]H)(N[5]C[5]){2|H<1>,3|C<3>}	109.5840	0.000	1	109.5840	0.000	1	109.5840	0.000	1	109.5840	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:3:	4:3:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]H)	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|S<2>,2|C<3>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:2:	4:3:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5]C)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O)	C[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5]C)(O[5]C[5])(H){1|O<1>,3|H<1>,4|C<3>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O){1|S<2>,2|H<1>,3|C<3>}	109.6840	0.195	2	109.6840	0.038	2	109.6840	0.038	2	109.6840	0.038	2	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:3:	4:3:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<3>,2|H<1>,3|C<4>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	108.9450	0.000	1	108.9450	0.000	1	108.9450	0.000	1	108.9450	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:2:	3:4:2:	4:2:	C[5a]-3:C[5]-4:O[5]-2:O-2:	C[5a]-3:C[5]-4:O[5a]-2:	C[5]-4:N[5]-2:	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(O[5]N[5])(OH)	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]O)(O[5a]C[5a,6a])	O[5](C[5]C[5a]C[5]O)(N[5]C[5])	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(O[5]N[5])(OH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]O)(O[5a]C[5a,6a]){1|N<2>,2|H<1>,3|C<3>}	O[5](C[5]C[5a]C[5]O)(N[5]C[5]){1|O<2>,2|C<3>,2|H<1>}	106.5550	0.000	1	106.5550	0.000	1	106.5550	0.000	1	106.5550	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	3:4:2:4:	4:3:2:	4:3:	C[5a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5]-3:	C[5](C[5a]C[5a]S[5a])(C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5]C[5a]C[5]C)(C[5]N[5]S)	C[5](C[5a]C[5a]S[5a])(C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|S<1>,2|H<1>,4|C<3>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	O[5](C[5]C[5a]C[5]C)(C[5]N[5]S){1|S<2>,2|C<3>,2|H<1>}	107.1580	0.000	1	107.1580	0.000	1	107.1580	0.000	1	107.1580	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[3,5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[3,5,6]C[3,5,6]C[3]C[6])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[3,5,6]C[5a]H)(C[5]C[3,5,6]O)	C[5](C[3,5,6]C[3,5,6]C[3]C[6])(C[5a]C[5a]2)(O[5]C[5])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	O[5](C[5]C[3,5,6]C[5a]H)(C[5]C[3,5,6]O){2|C<3>,3|C<4>}	108.5150	0.000	1	108.0887	0.177	3	108.0887	0.177	3	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[3,5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[3,5,6]C[3,5,6]C[3]C[6])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[3,5,6]C[5a]H)(C[5]C[3,5,6]O)	C[5](C[3,5,6]C[3,5,6]C[3]C[6])(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,6|H<1>}	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	O[5](C[5]C[3,5,6]C[5a]H)(C[5]C[3,5,6]O){2|C<4>,3|C<3>}	107.8755	0.286	2	108.0887	0.177	3	108.0887	0.177	3	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]C)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]C){1|H<1>,2|C<3>,2|C<4>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O){2|C<4>,3|C<3>}	106.1830	0.000	1	106.1830	0.000	1	108.0276	1.002	9	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|C<4>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O){2|C<4>,3|C<3>}	109.2880	0.000	1	108.2581	0.598	8	108.0276	1.002	9	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,3|C<4>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O){2|C<4>,3|C<3>}	108.1920	0.144	2	108.2581	0.598	8	108.0276	1.002	9	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|C<3>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O){2|C<4>,3|C<3>}	108.0973	0.988	4	108.2581	0.598	8	108.0276	1.002	9	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|O<1>,1|O<2>,3|C<3>,4|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|C<4>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]O){2|C<4>,3|C<3>}	108.0040	0.000	1	108.2581	0.598	8	108.0276	1.002	9	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5]C[5,6]HH)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5a]C[5]H)(C[5]C[5,6]O)	C[5](C[5]C[5,6]HH)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5,6]O){2|C<3>,2|C<4>,2|H<1>}	107.8540	1.629	2	108.4017	1.156	6	108.4017	1.156	6	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:3:	4:3:	C[5]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-3:	C[5](C[5]C[5,6]HH)(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5a]C[5]H)(C[5]C[5,6]O)	C[5](C[5]C[5,6]HH)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5,6]O){1|C<4>,2|H<1>,3|C<3>}	108.6755	0.861	4	108.4017	1.156	6	108.4017	1.156	6	108.1624	0.863	18	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP2	C[5]	C[5a]	O[5]	4:3:2:4:	4:3:2:	3:4:	C[5]-4:C[5a]-3:O[5]-2:C-4:	C[5]-4:C[5a]-3:S[5a]-2:	C[5,6a]-3:C[5]-4:	C[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]S[5a])(O[5]C[5,6a])(CH3)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5a]C[5]C)	C[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]S[5a])(O[5]C[5,6a])(CH3){1|H<1>,6|C<3>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	O[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5a]C[5]C){1|H<1>,1|S<2>,5|C<3>}	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	108.5251	2.082	36	110.3905	4.577	186
474	727	976	0:SP3_SP2_SP3	C[3x5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[3x5]-4:C[5]-4:O[5]-2:	C[6a,6a]-3:C[3x5]-4:C[5,6a]-3:	C[3x5]-4:C[5,5]-4:	C[3x5](C[5,6a]C[6a,6a]C[5,6a])(C[3x5]C[5]O[5]2)(C[5]C[5]HH)(O[5]C[5,5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[3x5]C[3x5]C[5]O[5])(C[5,6a]C[6a,6a]O[5])	O[5](C[3x5]C[5,6a]C[3x5]C[5])(C[5,5]C[5]2O[5])	C[3x5](C[5,6a]C[6a,6a]C[5,6a])(C[3x5]C[5]O[5]2)(C[5]C[5]HH)(O[5]C[5,5]){2|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[3x5]C[3x5]C[5]O[5])(C[5,6a]C[6a,6a]O[5]){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	O[5](C[3x5]C[5,6a]C[3x5]C[5])(C[5,5]C[5]2O[5]){1|O<2>,2|C<3>,4|C<4>,6|H<1>}	115.0940	0.000	1	115.0940	0.000	1	115.0940	0.000	1	115.0940	0.000	1	115.0940	0.000	1	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6,6]	C[5,6a]	O[5,6]	4:4:3:2:	4:3:3:	4:4:	C[5,6,6]-4:C[5,5,6]-4:C[5,6a]-3:O[5,6]-2:	C[5,5,6,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6,6]-4:C[5,5,6]-4:	C[5,5,6,6](C[5,6,6]C[5,6,6]C[5,6a]C[5])(C[5,5,6]C[5,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,5,6])	C[5,6a](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6a])(C[5,5,6]C[5,5,6]O[5,6]C)	C[5,5,6,6](C[5,6,6]C[5,6,6]C[5,6a]C[5])(C[5,5,6]C[5,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,5,6]){1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|O<1>,6|C<3>}	C[5,6a](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	O[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6a])(C[5,5,6]C[5,5,6]O[5,6]C){1|H<1>,2|C<4>,6|C<3>}	107.4830	0.000	1	107.4830	0.000	1	107.4830	0.000	1	107.4830	0.000	1	107.4830	0.000	1	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5]-2:C[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5,5]-4:	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,5,6]C[3x5]C[5,6]H)(O[5]C[5,5])(C[5]N[5]O)	C[5,6,6a](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6,6a]C[6a]C[6])	O[5](C[5,5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5]C[3x5]C[5]O)	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,5,6]C[3x5]C[5,6]H)(O[5]C[5,5])(C[5]N[5]O){1|H<1>,1|N<3>,2|C<3>,2|O<2>,4|C<4>}	C[5,6,6a](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6,6a]C[6a]C[6]){1|C<3>,1|O<1>,4|C<4>,5|H<1>}	O[5](C[5,5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5]C[3x5]C[5]O){1|C<4>,1|O<1>,2|H<1>,2|N<3>,2|O<2>,3|C<3>}	112.0270	0.000	1	111.9895	0.003	2	111.9895	0.003	2	111.9895	0.003	2	111.9895	0.003	2	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5]-2:C[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5,5]-4:	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,5,6]C[3x5]C[5,6]H)(O[5]C[5,5])(C[5]N[5]O)	C[5,6,6a](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6,6a]C[6a]C[6])	O[5](C[5,5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5]C[3x5]C[5]O)	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,5,6]C[3x5]C[5,6]H)(O[5]C[5,5])(C[5]N[5]O){1|H<1>,1|N<3>,2|C<3>,2|O<2>,4|C<4>}	C[5,6,6a](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6,6a]C[6a]C[6]){1|C<3>,1|O<1>,4|C<4>,5|H<1>}	O[5](C[5,5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5]C[3x5]C[5]O){1|H<1>,1|O<1>,2|C<4>,2|N<3>,2|O<2>,3|C<3>}	111.9520	0.000	1	111.9895	0.003	2	111.9895	0.003	2	111.9895	0.003	2	111.9895	0.003	2	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6]	C[5,6a]	O[5,6]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6]-4:C[5,5]-3:O[5,6]-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5,5]C[5]N[5])(O[5,6]C[5,6])	C[5,6a](C[5,5,6]C[5,5]C[5,6]O[5,6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5,6](C[5,5,6]C[5,6a]C[5,5]C[5,6])(C[5,6]C[5,6]C[5]H)	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5,5]C[5]N[5])(O[5,6]C[5,6]){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,5,6]C[5,5]C[5,6]O[5,6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,6](C[5,5,6]C[5,6a]C[5,5]C[5,6])(C[5,6]C[5,6]C[5]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	119.6580	0.000	1	119.6580	0.000	1	119.6580	0.000	1	119.6580	0.000	1	119.6580	0.000	1	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6]	C[5,6a]	O[5]	3:4:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,5,6]-4:C[6]-4:O[5]-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5]-4:	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[6]C[6]HH)(O[5]C[5])	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5]HH)	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[6]C[6]HH)(O[5]C[5]){10|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,4|C<4>,6|H<1>}	O[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5]HH){2|C<3>,3|C<4>,4|H<1>}	109.2500	0.000	1	109.2500	0.000	1	109.2500	0.000	1	109.2500	0.000	1	109.3385	0.016	2	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6]	C[5,6a]	O[5]	4:3:3:2:	3:4:3:	4:4:	C[5,5,6,6]-4:C[5,6a]-3:N[6]-3:O[5]-2:	C[5,6a,6a]-3:C[5,5,6]-4:C[5a,6a]-3:	C[5,5,6]-4:C[5,5]-4:	C[5,5,6](C[5,5,6,6]C[5,6,6a]C[5,5,6]N[6])(C[5,6a]C[5,6a,6a]C[5a,6a])(N[6]C[6,6a]H)(O[5]C[5,5])	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6,6a])(C[5,5,6]C[5,5,6,6]N[6]O[5])(C[5a,6a]C[5a,6a,6a]C[5a])	O[5](C[5,5,6]C[5,5,6,6]C[5,6a]N[6])(C[5,5]C[5,5,6]C[5,6a]O)	C[5,5,6](C[5,5,6,6]C[5,6,6a]C[5,5,6]N[6])(C[5,6a]C[5,6a,6a]C[5a,6a])(N[6]C[6,6a]H)(O[5]C[5,5]){1|O<2>,2|H<1>,8|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6,6a])(C[5,5,6]C[5,5,6,6]N[6]O[5])(C[5a,6a]C[5a,6a,6a]C[5a]){1|H<1>,1|N<3>,1|O<1>,2|C<4>,6|C<3>}	O[5](C[5,5,6]C[5,5,6,6]C[5,6a]N[6])(C[5,5]C[5,5,6]C[5,6a]O){1|N<3>,2|H<1>,7|C<3>}	109.4270	0.000	1	109.4270	0.000	1	109.4270	0.000	1	109.4270	0.000	1	109.3385	0.016	2	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5,6]	C[5a]	O[5,5]	4:3:2:3:	4:3:2:	4:4:	C[5,5,6]-4:C[5a]-3:O[5,5]-2:C[5,6]-3:	C[5,5,6]-4:C[5a]-3:O[5a]-2:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5a]C[5a]O[5a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)	C[5a](C[5,5,6]C[5,5,6]C[5,6]O[5,5])(C[5a]C[5a]H)(O[5a]C[5a])	O[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5a])(C[5,5,6]C[5,5,6]C[5,6]H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5a]C[5a]O[5a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5a](C[5,5,6]C[5,5,6]C[5,6]O[5,5])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5a])(C[5,5,6]C[5,5,6]C[5,6]H){1|O<2>,3|C<3>,4|H<1>}	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,5a]-3:C[5,5a]-3:O[5]-2:O[5]-2:	C[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]C[5,5a]C[5a])2(O[5]C[5])2	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H)	O[5](C[5,5]C[5,5a]2O[5])(C[5]C[5]HH)	C[5,5](C[5,5a]C[5,5a]C[5a])2(O[5]C[5])2{2|C<3>,2|S<2>,6|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H){1|C<3>,2|C<4>,2|S<2>}	O[5](C[5,5]C[5,5a]2O[5])(C[5]C[5]HH){2|H<1>,4|C<3>}	112.0040	0.791	2	112.3262	2.425	14	112.3262	2.425	14	112.3262	2.425	14	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,5a]-3:C[5,5a]-3:O[5]-2:O[5]-2:	C[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]C[5,5a]C[5a])2(O[5]C[5])2	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H)	O[5](C[5,5]C[5,5a]2O[5])(C[5]C[5]HH)	C[5,5](C[5,5a]C[5,5a]C[5a])2(O[5]C[5])2{2|C<3>,2|S<2>,6|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H){1|S<2>,2|C<3>,2|C<4>}	O[5](C[5,5]C[5,5a]2O[5])(C[5]C[5]HH){2|H<1>,4|C<3>}	112.3799	1.669	12	112.3262	2.425	14	112.3262	2.425	14	112.3262	2.425	14	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:4:2:1:	3:4:2:	4:4:	C[5,5a]-3:C[5,5]-4:O[5]-2:H-1:	N[5,5a]-3:C[5,5]-4:N[5a]-2:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]H)(N[5a]C[5a,6a])	O[5](C[5,5]C[5,5a]C[5,5]H)(C[5]O[5]CC)	C[5,5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){1|H<1>,2|C<3>,3|C<4>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]H)(N[5a]C[5a,6a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,5a]C[5,5]H)(C[5]O[5]CC){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	111.4260	0.000	1	111.4260	0.000	1	111.4260	0.000	1	111.4260	0.000	1	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5,5a]-3:C[3x5]-4:O[5]-2:H-1:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]C[5,5a]N[5a])(C[3x5]C[5,5]C[5]2)(O[5]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,5]C[3x5]O[5]H)(N[5a]C[5a,6a]S)	O[5](C[5,5]C[5,5a]C[3x5]H)(C[5]C[5]HH)	C[5,5](C[5,5a]C[5,5a]N[5a])(C[3x5]C[5,5]C[5]2)(O[5]C[5])(H){1|S<4>,5|C<3>,6|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,5]C[3x5]O[5]H)(N[5a]C[5a,6a]S){3|C<4>,4|C<3>}	O[5](C[5,5]C[5,5a]C[3x5]H)(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	112.9980	0.000	1	112.9980	0.000	1	112.9980	0.000	1	112.8570	0.040	2	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5,5a]-3:C[5,5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5,5]-4:C[5,5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5]2H)(O[5]C[5])(H)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5]C[5,5]O[5]H)(C[5,5a]N[5a]C[5])	O[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)	C[5,5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5]2H)(O[5]C[5])(H){1|N<3>,3|C<3>,5|H<1>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5]C[5,5]O[5]H)(C[5,5a]N[5a]C[5]){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	112.7160	0.000	1	112.7160	0.000	1	112.7160	0.000	1	112.8570	0.040	2	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,5a]-3:C[5,5]-4:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,5a]-3:N[5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5])	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)	O[5](C[5,5]C[5,5a]C[5,5]C[6a])(C[5]C[5]HH)	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5]){1|S<4>,4|C<3>,8|H<1>}	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S){2|C<4>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,5a]C[5,5]C[6a])(C[5]C[5]HH){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	111.6550	0.000	1	111.6550	0.000	1	111.6550	0.000	1	111.6945	0.003	2	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,5a]-3:C[5,5]-4:C[6a]-3:O[5]-2:	C[5,5]-4:C[5a,6a]-3:C[5,5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5])	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])	O[5](C[5,5]C[5,5a]C[5,5]C[6a])(C[5]C[5]HH)	C[5,5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5]){1|N<3>,4|C<3>,8|H<1>}	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5]){1|S<4>,2|C<4>,4|C<3>,4|H<1>}	O[5](C[5,5]C[5,5a]C[5,5]C[6a])(C[5]C[5]HH){1|C<4>,3|H<1>,4|C<3>}	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	111.6945	0.003	2	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O[5]	4:3:2:1:	3:4:3:	4:4:	C[3x5]-4:C[5,5a]-3:O[5]-2:H-1:	N[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5,5a]N[5,5a]C[5a])(O[5]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[3x5]O[5]H)(C[5a]C[5a,6a]H)	O[5](C[5,5]C[5,5a]C[3x5]H)(C[5]C[5,5]CH)	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5,5a]N[5,5a]C[5a])(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[3x5]O[5]H)(C[5a]C[5a,6a]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O[5](C[5,5]C[5,5a]C[3x5]H)(C[5]C[5,5]CH){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	114.4180	0.000	1	114.4180	0.000	1	114.4180	0.000	1	114.4180	0.000	1	112.3757	2.004	20	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(C[6a]C[6a,6a]C[6a])	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{5|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(C[6a]C[6a,6a]C[6a]){1|H<1>,2|C<4>,6|C<3>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5]HH){2|H<1>,4|C<3>}	112.0743	2.716	4	112.0743	7.376	4	111.8934	3.623	8	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{5|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5]HH){2|H<1>,4|C<3>}	111.7125	0.995	4	111.7125	0.990	4	111.8934	3.623	8	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2{1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH){1|N<3>,2|H<1>,3|C<3>}	114.3000	0.000	1	112.1353	3.647	3	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2{1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH){1|N<3>,2|H<1>,3|C<3>}	110.6890	0.000	1	112.1353	3.647	3	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2{1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH){1|N<3>,2|H<1>,3|C<3>}	111.4170	0.000	1	112.1353	3.647	3	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2{1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	111.5000	0.000	1	112.7617	1.217	3	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2{1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	113.5440	0.000	1	112.7617	1.217	3	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(O[5]C[5])2{1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	113.2410	0.000	1	112.7617	1.217	3	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2{1|Pd<4>,2|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|H<1>,1|O<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	112.8660	2.557	6	113.0948	3.715	12	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2{2|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	112.9695	0.713	2	113.0948	3.715	12	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2{2|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	113.6300	2.472	2	113.0948	3.715	12	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])2{2|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	113.3715	0.694	2	113.0948	3.715	12	112.8794	3.109	18	112.5760	3.344	26	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{2|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	109.9070	0.342	2	109.9070	0.117	2	108.2857	2.318	10	108.6736	3.742	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{1|C<4>,2|P<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P){1|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	109.4010	0.000	1	108.2866	0.823	7	108.2857	2.318	10	108.6736	3.742	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{2|C<4>,2|H<1>,2|P<3>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	108.1008	0.835	6	108.2866	0.823	7	108.2857	2.318	10	108.6736	3.742	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{1|C<4>,2|P<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]HH){1|C<4>,4|C<3>}	105.0370	0.000	1	105.0370	0.000	1	108.2857	2.318	10	108.6736	3.742	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5]-3:N[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5])(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5])(O[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH){1|N<3>,1|O<1>,3|C<3>}	112.5530	0.000	1	112.5530	0.000	1	112.5530	0.000	1	108.6736	3.742	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,6]-4:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]H)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,6a]C[5]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]H)(O[5]C[5,6])(C[5]N[5]O){2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,6a]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	111.7625	0.011	2	111.7625	0.000	2	111.7625	0.000	2	111.7625	0.000	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:4:	4:3:3:	4:4:	C[5,6a]-3:N[5,5]-3:O[5]-2:C-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6]S[5])(O[5]C[5,6])(CF3)	C[5,6a](C[5,5]N[5,5]O[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6]C[5,6]C[6]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6]S[5])(O[5]C[5,6])(CF3){2|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[5,6a](C[5,5]N[5,5]O[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|O<1>,3|C<4>}	O[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6]C[5,6]C[6]C){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	112.4290	0.000	1	112.4290	0.000	1	112.4290	0.000	1	113.6035	2.759	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:4:	4:3:3:	4:4:	C[5,6a]-3:N[5,5]-3:O[5]-2:C-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(O[5]C[5])(CF3)	C[5,6a](C[5,5]N[5,5]O[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(O[5]C[5])(CF3){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C[5,6a](C[5,5]N[5,5]O[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|O<1>,3|C<4>}	O[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]HH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	114.7780	0.000	1	114.7780	0.000	1	114.7780	0.000	1	113.6035	2.759	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]2C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]2C){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	113.8700	0.000	1	113.8700	0.000	1	112.8350	2.142	2	112.8350	2.142	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	111.8000	0.000	1	111.8000	0.000	1	112.8350	2.142	2	112.8350	2.142	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]C)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]C)(O[5]C[5]){1|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH){1|C<4>,5|C<3>}	114.5830	0.000	1	114.5830	0.000	1	114.5830	0.000	1	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(N[5]C[5]Pt)(O[5]C[5,5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(N[5]C[5]Pt)(O[5]C[5,5]){1|H<1>,1|N<3>,7|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Pt<4>,1|C<4>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])2{1|Pt<4>,8|C<3>}	108.1080	0.000	1	108.1080	0.000	1	108.1080	0.000	1	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC){1|O<1>,2|O<2>,3|C<3>}	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)(O[5]C[5]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	108.6510	0.000	1	108.6510	0.000	1	109.2254	1.560	5	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	110.0710	0.221	2	109.1430	2.608	3	109.2254	1.560	5	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5]){3|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	107.2870	0.000	1	109.1430	2.608	3	109.2254	1.560	5	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	110.0470	0.000	1	110.0470	0.000	1	109.2254	1.560	5	110.2758	6.385	8	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5]H)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CO)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5]H)(O[5]C[5]){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CO){2|H<1>,6|C<3>}	112.6380	1.882	2	112.6380	3.543	2	112.7653	1.820	3	112.7182	1.663	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5]){5|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]HH){4|C<3>,4|H<1>}	113.0200	0.000	1	113.0200	0.000	1	112.7653	1.820	3	112.7182	1.663	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[6a,6a]-3:C[5,6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5]){5|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a]){2|C<4>,4|H<1>,5|C<3>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]HH){4|C<3>,4|H<1>}	113.8710	0.000	1	113.8710	0.000	1	113.8710	0.000	1	112.7182	1.663	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:N[5,5]-3:C-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(CC[5a]HH)(O[5]C[5])	C[5,6a](C[5,5]N[5,5]O[5]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(CC[5a]HH)(O[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,5]N[5,5]O[5]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]HH){2|H<1>,3|C<3>}	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	112.7182	1.663	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[6a,6a]-3:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]O[5]2C)(O[5]C[5])(H)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]O[5])(C[5,5]C[5,5]O[5]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]CC)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]O[5]2C)(O[5]C[5])(H){2|C<4>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]O[5])(C[5,5]C[5,5]O[5]H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]CC){1|C<4>,1|O<2>,2|C<3>}	115.3760	0.000	1	115.3760	0.000	1	115.3760	0.000	1	115.3760	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[5,5,6,6]-4:O[5]-2:H-1:	C[5,6,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6,6]-4:	C[5,5](C[5,6a]C[5,6,6a]C[6a])(C[5,5,6,6]C[5,3x6]2H)(O[5]C[5,6,6])(H)	C[5,6a](C[5,6,6a]C[5,3x6]C[6,6a])(C[5,5]C[5,5,6,6]O[5]H)(C[6a]C[6a]C)	O[5](C[5,5]C[5,5,6,6]C[5,6a]H)(C[5,6,6]C[5,3x6]C[6,6]H)	C[5,5](C[5,6a]C[5,6,6a]C[6a])(C[5,5,6,6]C[5,3x6]2H)(O[5]C[5,6,6])(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5,6a](C[5,6,6a]C[5,3x6]C[6,6a])(C[5,5]C[5,5,6,6]O[5]H)(C[6a]C[6a]C){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	O[5](C[5,5]C[5,5,6,6]C[5,6a]H)(C[5,6,6]C[5,3x6]C[6,6]H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	108.8040	0.000	1	108.8040	0.000	1	108.8040	0.000	1	108.8040	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(O[5]C[5])(H){3|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH){1|C<4>,1|H<1>,3|C<3>}	114.3080	0.000	1	114.3080	0.000	1	111.7530	4.897	3	113.2773	5.888	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]N[6a]O[5])(C[6a]N[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]N[6a]O[5])(C[6a]N[6a]H){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>}	110.4755	0.033	2	110.4755	0.001	2	111.7530	4.897	3	113.2773	5.888	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:N[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]N[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5]O[5]H)(N[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]CC)	C[5,5](C[5,6a]N[5,6a]C[6a])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5,6a](C[5,5]C[5,5]O[5]H)(N[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<4>,2|H<1>,2|O<1>}	O[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	112.8510	0.000	1	112.8510	0.000	1	112.8510	0.000	1	113.2773	5.888	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5,6a]-3:N[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]B[5]C[5]H)(O[5]C[5])(H)	C[5,6a](C[5,5]N[5,5]O[5]H)(C[5,6a]C[6a]B[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]B[5]C[5]H)(O[5]C[5])(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[5,6a](C[5,5]N[5,5]O[5]H)(C[5,6a]C[6a]B[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	O[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH){1|B<4>,1|C<4>,2|C<3>,2|H<1>}	115.7770	0.000	2	115.7770	0.000	2	115.7770	0.000	2	113.2773	5.888	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])(O[5]N[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[6a]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])(O[5]N[5]){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[6a]C[5]){3|H<1>,6|C<3>}	109.9410	0.171	2	109.9410	0.029	2	109.9410	0.029	2	109.9410	0.029	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[3x5]-4:O[5]-2:O-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2C)(O[5]C[5])(OC)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5,5]C[3x5]O[5]O)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2C)(O[5]C[5])(OC){2|H<1>,2|O<2>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5,5]C[3x5]O[5]O)(C[6a]C[6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[6a]O){1|C<4>,1|H<1>,6|C<3>}	109.1410	0.000	1	109.1410	0.000	1	109.1410	0.000	1	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5,6])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5,6])(O[5]C[5]){1|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,3|C<4>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]2){1|C<4>,4|C<3>,6|H<1>}	109.0940	0.000	1	109.0940	0.000	1	109.0940	0.000	1	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]C)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(O[5]C[5])2{1|H<1>,1|O<1>,2|C<3>,4|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]C){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH){1|H<1>,2|C<4>,4|C<3>}	111.9090	0.000	1	111.9090	0.000	1	112.7057	3.017	3	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Cl2)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Cl2)(O[5]C[5])2{1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){2|Cl<1>,2|H<1>,3|C<3>}	114.6980	0.000	1	114.6980	0.000	1	112.7057	3.017	3	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(O[5]C[5])2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>,3|O<2>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH){1|O<2>,3|C<3>,3|H<1>}	111.5100	0.000	1	111.5100	0.000	1	112.7057	3.017	3	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	N[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])2	C[5,6a](N[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6,6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])2{2|C<3>,7|H<1>}	C[5,6a](N[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6,6a]H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	111.6385	2.480	2	111.6385	6.150	2	111.5352	3.608	4	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	N[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])2	C[5,6a](N[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)	C[5,5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])2{2|C<3>,7|H<1>}	C[5,6a](N[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	111.4320	2.152	2	111.4320	4.633	2	111.5352	3.608	4	111.3881	4.058	9	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O)(O[5]C[5])(OC)	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O)(O[5]C[5])(OC){1|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]CH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	113.1035	0.716	2	113.1035	0.513	2	113.1035	0.513	2	113.1035	0.513	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5,6]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]N[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[6])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]N[5,6])(C[5]N[5]O){2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[6]){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	110.0330	0.000	1	110.0330	0.000	1	110.0330	0.000	1	110.0330	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(O[5]C[5,5])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]N[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(O[5]C[5,5])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]N[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	112.9500	0.000	1	112.9500	0.000	1	113.4715	0.544	2	111.3898	4.194	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5,5]C[6a]H)(O[5]C[5,5])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5,5]C[6a]H)(O[5]C[5,5])(C[5]N[5]O){2|H<1>,3|C<4>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	113.9930	0.000	1	113.9930	0.000	1	113.4715	0.544	2	111.3898	4.194	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]C[6])	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(O[5]C[5,6])(C[5]N[5]O){2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]C[6]){1|O<1>,2|H<1>,3|C<3>,6|C<4>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>,3|C<4>}	111.0590	0.000	1	111.0590	0.000	1	110.3840	0.911	2	111.3898	4.194	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(O[5]C[5,6])(C[5]N[5]O){2|C<3>,2|H<1>,4|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,4|H<1>}	109.7090	0.000	1	109.7090	0.000	1	110.3840	0.911	2	111.3898	4.194	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,6]-4:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,6a]C[5]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(O[5]C[5,6])(C[5]N[5]O){2|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|F<1>,1|O<1>,3|C<4>,3|H<1>}	O[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,6a]C[5]2){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	109.2380	0.000	1	109.2380	0.000	1	109.2380	0.000	1	111.3898	4.194	5	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	113.1890	0.000	1	112.2755	1.669	2	112.2755	1.669	2	112.2755	1.669	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	111.3620	0.000	1	112.2755	1.669	2	112.2755	1.669	2	112.2755	1.669	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(O[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	110.5850	0.000	1	110.5850	0.000	1	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|Si<4>,2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|I<1>,1|O<1>,2|H<1>,4|C<4>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH){1|Si<4>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	111.4580	1.346	2	111.4580	1.813	2	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	111.6760	0.000	1	111.6760	0.000	1	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	111.9810	0.000	1	111.9810	0.000	1	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]N[5]O)(O[5]C[5]){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<2>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H){1|N<2>,1|O<1>,2|C<2>,4|C<3>}	114.9240	0.000	1	115.4878	4.778	5	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]N[5]O)(O[5]C[5]){3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|C<2>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H){1|N<3>,1|O<1>,2|C<2>,4|C<3>}	117.6170	0.000	1	115.4878	4.778	5	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]N[5]O)(O[5]C[5]){3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|C<2>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H){1|N<3>,1|O<1>,2|C<2>,4|C<3>}	114.9660	2.592	3	115.4878	4.778	5	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(C[5]N[5]O)(O[5]C[5]){1|H<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|F<1>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]CC){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	113.2880	0.000	1	113.2880	0.000	1	113.4441	6.316	11	113.4441	6.316	11	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[3,5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O[5]C[5])	C[5,6a](C[5,5]C[3,5]N[5]O[5])(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3,5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O[5]C[5]){2|C<3>,2|C<4>,4|H<1>}	C[5,6a](C[5,5]C[3,5]N[5]O[5])(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O[5](C[5,5]C[5,6a]C[3,5]N[5])(C[5]C[5]HH){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	110.3440	0.000	1	110.3440	0.000	1	111.6087	1.657	3	111.3757	3.369	15	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[3,5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]O[3]O[5])(N[5]C[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[3,5]N[5]O[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3,5]N[5])(C[5]C[5]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]O[3]O[5])(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,5]C[3,5]N[5]O[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O[5](C[5,5]C[5,6a]C[3,5]N[5])(C[5]C[5]CC){1|C<4>,1|O<1>,2|C<3>,3|O<2>}	112.2410	0.956	2	112.2410	0.914	2	111.6087	1.657	3	111.3757	3.369	15	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,4|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	111.1880	0.000	1	111.1880	0.000	1	110.7901	2.144	10	111.3757	3.369	15	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	110.7459	1.546	9	110.7459	2.390	9	110.7901	2.144	10	111.3757	3.369	15	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CC){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	111.9960	0.000	1	111.9960	0.000	1	111.9960	0.000	1	111.3757	3.369	15	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|O<2>}	115.9130	0.000	1	115.9130	0.000	1	115.9130	0.000	1	111.3757	3.369	15	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HH)(O[5]C[5]){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,6|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:1:	3:4:3:	4:4:	N[3x5]-4:C[5,6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)	C[5,6a](C[5,6a]B[5,5]C[6a])(C[5,5]N[3x5]O[5]H)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[3x5]H)(C[5]C[5,5]HH)	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[5,6a](C[5,6a]B[5,5]C[6a])(C[5,5]N[3x5]O[5]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	O[5](C[5,5]C[5,6a]N[3x5]H)(C[5]C[5,5]HH){1|B<4>,1|H<1>,2|C<3>,2|C<4>}	114.9410	0.000	1	114.9410	0.000	1	114.9410	0.000	1	114.9410	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:1:	4:3:3:	4:4:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:H-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5,6]C[5,6,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)	C[5,6a](C[5,5]C[5,5,6]O[5]H)(C[5,6a]C[6a]O[5])(C[6a]O[6a]O)	O[5](C[5,5]C[5,5,6]C[5,6a]H)(C[5]C[5,6,6]HO)	C[5,5](C[5,5,6]C[5,6,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<3>,2|O<2>,3|C<4>}	C[5,6a](C[5,5]C[5,5,6]O[5]H)(C[5,6a]C[6a]O[5])(C[6a]O[6a]O){2|C<3>,3|C<4>}	O[5](C[5,5]C[5,5,6]C[5,6a]H)(C[5]C[5,6,6]HO){1|O<2>,2|C<4>,3|C<3>}	118.4750	0.000	1	118.4750	0.000	1	118.4750	0.000	1	118.4750	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	3:3:4:	4:4:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,6a,6a]-3:C[5a,6a]-3:C[5,5]-4:	C[5,5,6]-4:C[5,5]-4:	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]H)(C[5,6a]C[5,6a,6a]C[5a,6a])(O[5]C[5,5,6])(OH)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6,6a])(C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5,5]C[5,5,6]O[5]O)	O[5](C[5,5,6]C[5,5,6,6]C[5,6a]N[6])(C[5,5]C[5,5,6]C[5,6a]O)	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]H)(C[5,6a]C[5,6a,6a]C[5a,6a])(O[5]C[5,5,6])(OH){2|N<3>,6|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6,6a])(C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5,5]C[5,5,6]O[5]O){1|H<1>,2|C<4>,6|C<3>}	O[5](C[5,5,6]C[5,5,6,6]C[5,6a]N[6])(C[5,5]C[5,5,6]C[5,6a]O){1|N<3>,2|H<1>,7|C<3>}	106.4680	0.000	1	106.4680	0.000	1	106.4680	0.000	1	106.4680	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	3:4:3:	4:4:	C[3x5]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]O[5]O)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[4]H)	C[5,5](C[3x5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O[5]C[5])(OH){2|H<1>,4|C<3>,4|C<4>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]O[5]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[4]H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	114.2410	0.000	1	114.2410	0.000	1	114.2410	0.000	1	114.2410	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	4:3:3:	4:4:	C[3x5]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[5]H)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[5]H){1|Fe<10>,1|N<3>,3|C<4>,4|C<3>}	113.0770	0.000	1	113.0770	0.000	1	112.5033	1.728	6	112.5033	1.728	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	4:3:3:	4:4:	C[3x5]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[6a]H)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[6a]H){1|C<4>,1|N<3>,6|C<3>}	112.9175	0.760	2	112.9175	0.578	2	112.5033	1.728	6	112.5033	1.728	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	4:3:3:	4:4:	C[3x5]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[4]H)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|C<2>,1|O<1>,2|C<3>,2|H<1>,4|C<4>}	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[4]H){1|C<2>,1|H<1>,2|C<4>,2|N<3>,3|C<3>}	109.9750	0.000	1	112.0360	3.369	3	112.5033	1.728	6	112.5033	1.728	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:2:	4:3:3:	4:4:	C[3x5]-4:C[5,6a]-3:O[5]-2:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[4]H)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	C[5,6a](C[5,5]C[3x5]O[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[3x5]O)(C[5]C[5,5]C[4]H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	113.0665	0.605	2	112.0360	3.369	3	112.5033	1.728	6	112.5033	1.728	6	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:3:	4:3:3:	4:4:	C[5,6]-4:C[5,6a]-3:O[5]-2:C[5]-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(C[5]N[5]O){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6]){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	111.5700	0.000	1	111.5700	0.000	1	112.0790	0.518	2	112.0790	0.518	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:3:	4:3:3:	4:4:	C[5,6]-4:C[5,6a]-3:O[5]-2:C[5]-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6]-4:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(C[5]N[5]O)	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]O[6]H)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(C[5]N[5]O){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Cl<1>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]O[6]H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.5880	0.000	1	112.5880	0.000	1	112.0790	0.518	2	112.0790	0.518	2	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:2:4:	3:4:3:	4:4:	N[3x5]-4:C[5,6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)	C[5,6a](C[5,6a]B[5,5]C[6a])(C[5,5]N[3x5]O[5]C)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]N[3x5]C)(C[5]C[5,5]HH)	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[5,6a](C[5,6a]B[5,5]C[6a])(C[5,5]N[3x5]O[5]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	O[5](C[5,5]C[5,6a]N[3x5]C)(C[5]C[5,5]HH){1|B<4>,1|H<1>,2|C<3>,2|C<4>}	110.5110	0.000	1	110.5110	0.000	1	110.5110	0.000	1	110.5110	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	4:3:3:2:	4:3:3:	4:4:	C[5,5]-4:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5])	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(O[5]C[5]){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	6:3:3:2:	4:3:3:	4:4:	C[3x3,3x5,12x6]-6:C[5,6a]-3:N[5,5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(O[5]C[5])	C[5,6a](C[5,5]C[3x3,3x5,12x6]N[5,5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[3x3,3x5,12x6]C[5,6a]N[5,5])(C[5]C[5]HH)	C[5,5](C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(O[5]C[5]){1|O<1>,2|C<3>,5|B<6>,9|H<1>}	C[5,6a](C[5,5]C[3x3,3x5,12x6]N[5,5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Co<10>,1|C<3>,1|C<6>,1|O<1>,2|C<4>,2|H<1>,3|B<6>}	O[5](C[5,5]C[3x3,3x5,12x6]C[5,6a]N[5,5])(C[5]C[5]HH){1|Co<10>,1|C<6>,2|H<1>,3|B<6>,3|C<3>}	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	111.8759	5.777	127	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,5]	C[5a]	O[5]	4:3:4:2:	4:3:2:	4:4:	C[5,5,6]-4:C[5a]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5a]-3:O[5a]-2:	C[5,5]-4:C[5]-4:	C[5,5](C[5,5,6]C[5,6]2H)(C[5a]C[5a]O[5a])(C[5]C[5,6]HH)(O[5]C[5])	C[5a](C[5,5]C[5,5,6]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	O[5](C[5,5]C[5,5,6]C[5a]C[5])(C[5]C[5,6]HO)	C[5,5](C[5,5,6]C[5,6]2H)(C[5a]C[5a]O[5a])(C[5]C[5,6]HH)(O[5]C[5]){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C[5a](C[5,5]C[5,5,6]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){4|C<4>,5|H<1>}	O[5](C[5,5]C[5,5,6]C[5a]C[5])(C[5]C[5,6]HO){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	110.7900	0.000	1	110.7900	0.000	1	110.7900	0.000	1	110.7900	0.000	1	110.7900	0.000	1	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:2:2:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:O[5]-2:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	O[5](C[5,6]C[5a,6]O[5,6]H)(C[5]C[5,6]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	O[5](C[5,6]C[5a,6]O[5,6]H)(C[5]C[5,6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	109.5640	0.000	1	109.9965	0.185	4	109.9965	0.185	4	109.9965	0.185	4	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:2:2:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:O[5]-2:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	O[5](C[5,6]C[5a,6]O[5,6]H)(C[5]C[5,6]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O[5](C[5,6]C[5a,6]O[5,6]H)(C[5]C[5,6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	110.1407	0.392	3	109.9965	0.185	4	109.9965	0.185	4	109.9965	0.185	4	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5a,6]-3:C[5,6]-4:N[5a,6]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]N[5a,6])(C[5,6]C[6]O[5]H)(O[5]C[5])(H)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]C[5,6]O[5]H)(N[5a,6]C[5a]C[6])	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]CC)	C[5,6](C[5a,6]C[5a,6]N[5a,6])(C[5,6]C[6]O[5]H)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]C[5,6]O[5]H)(N[5a,6]C[5a]C[6]){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	110.5090	0.000	1	110.5090	0.000	1	110.5090	0.000	1	110.5090	0.000	1	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:1:	4:3:2:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-2:	C[5,6]-4:C[5,5]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,5]O[6]H)(O[5]C[5,5])(H)	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(N[5a]O[5a])	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5,5]C[5,5]O[5]H)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,5]O[6]H)(O[5]C[5,5])(H){1|C<3>,1|C<4>,2|H<1>,3|O<2>}	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(N[5a]O[5a]){1|O<2>,2|C<4>,4|H<1>}	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5,5]C[5,5]O[5]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>}	109.5670	0.000	1	109.5670	0.000	1	109.5670	0.000	1	109.5670	0.000	1	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]C)(O[5]C[5])(H)	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]O[5a]H)	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]CC)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]C)(O[5]C[5])(H){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]O[5a]H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]CC){2|C<3>,2|C<4>}	112.4300	0.000	2	112.4300	0.000	2	112.4300	0.000	2	112.2327	0.117	3	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[6]O[5]H)(O[5]C[5])(H)	C[5a,6](C[5,6]C[5,6]O[5]H)(N[5a,6]N[5a]C[6])(C[5a]N[5a]C)	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]CC)	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[6]O[5]H)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<2>,2|N<2>,3|C<4>}	C[5a,6](C[5,6]C[5,6]O[5]H)(N[5a,6]N[5a]C[6])(C[5a]N[5a]C){1|O<2>,2|C<4>,3|H<1>}	O[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	111.8380	0.000	1	111.8380	0.000	1	111.8380	0.000	1	112.2327	0.117	3	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:2:	3:4:2:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:O[5]-2:	C[5a,6]-3:C[5,6]-4:N[5a]-2:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5a,6]O[5]2)(O[5]C[5])2	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(N[5a]C[5a])	O[5](C[5,6]C[5a,6]C[5,6]O[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5a,6]O[5]2)(O[5]C[5])2{1|N<2>,1|S<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(N[5a]C[5a]){1|S<2>,2|C<3>,2|C<4>,2|O<2>}	O[5](C[5,6]C[5a,6]C[5,6]O[5])(C[5]C[5]HH){1|N<2>,2|C<3>,2|H<1>,2|O<2>}	109.7671	2.682	16	109.7671	7.190	16	109.7671	7.190	16	109.7671	7.190	16	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:O[5]-2:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5a,6]O[5]2)(O[5]C[5])2	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(C[5a]C[5a]H)	O[5](C[5,6]C[5a,6]C[5,6]O[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5a,6]O[5]2)(O[5]C[5])2{1|S<2>,2|C<4>,3|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|C<4>,2|O<2>}	O[5](C[5,6]C[5a,6]C[5,6]O[5])(C[5]C[5]HH){2|H<1>,2|O<2>,3|C<3>}	110.2180	1.280	4	110.2180	1.639	4	110.2180	1.639	4	110.2180	1.639	4	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	3:4:2:4:	3:4:3:	4:4:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]C[6a]H)(O[5]C[5])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]O[5]C)(N[5a]C[5a,6a]H)	O[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5,6]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]C[6a]H)(O[5]C[5])(CH3){1|C<4>,4|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]O[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	O[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5,6]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	109.1850	0.000	1	109.1850	0.000	1	109.1850	0.000	1	109.1850	0.000	1	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5]	4:3:2:1:	4:3:2:	4:4:	C[5,6,6]-4:C[5a,6]-3:O[5]-2:H-1:	C[5,6]-4:C[5a,6]-3:O[5a]-2:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6,6]C[5,6,6]C[6,6]H)(C[5a,6]C[5a,6]O[5a])(O[5]C[5])(H)	C[5a,6](C[5,6]C[5,6,6]O[5]H)(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5](C[5,6]C[5,6,6]C[5a,6]H)(C[5]C[5,6,6]HH)	C[5,6](C[5,6,6]C[5,6,6]C[6,6]H)(C[5a,6]C[5a,6]O[5a])(O[5]C[5])(H){2|C<3>,3|H<1>,4|C<4>}	C[5a,6](C[5,6]C[5,6,6]O[5]H)(C[5a,6]C[5a]C[6])(O[5a]C[5a]){4|C<4>,4|H<1>}	O[5](C[5,6]C[5,6,6]C[5a,6]H)(C[5]C[5,6,6]HH){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	112.7873	0.728	3	112.7873	0.530	3	112.7873	0.530	3	112.7873	0.530	3	110.3471	4.721	33	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a]	O[5,6]	2:4:3:2:	4:3:3:	4:4:	O[5,6]-2:C[6]-4:C[5a]-3:O[5]-2:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5,6,6]-4:C[5,6]-4:	C[5,6](O[5,6]C[5,6,6])(C[6]C[6,6]HH)(C[5a]C[5a]2)(O[5]C[5,6])	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5,6]C[5a]C[6]O[5])	C[5,6](O[5,6]C[5,6,6])(C[6]C[6,6]HH)(C[5a]C[5a]2)(O[5]C[5,6]){1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,3|H<1>}	O[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5,6]C[5a]C[6]O[5]){2|C<3>,3|C<4>,4|H<1>}	108.9810	0.000	1	108.9810	0.000	1	108.9810	0.000	1	108.9810	0.000	1	109.4170	0.380	2	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a]	O[5,6]	3:3:2:2:	4:3:2:	4:4:	C[5,6a]-3:C[5a]-3:O[5,6]-2:O[6]-2:	C[5,6]-4:C[5a]-3:N[5a]-2:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5,6]C[5,6])(O[6]C[6,6a])	C[5a](C[5,6]C[5,6a]O[5,6]O[6])(C[5a]C[5a]C)(N[5a]O[5a])	O[5,6](C[5,6]C[5,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[5a]O[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5,6]C[5,6])(O[6]C[6,6a]){1|H<1>,1|O<2>,7|C<3>}	C[5a](C[5,6]C[5,6a]O[5,6]O[6])(C[5a]C[5a]C)(N[5a]O[5a]){2|C<4>,3|C<3>}	O[5,6](C[5,6]C[5,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[5a]O[6]){2|N<2>,6|C<3>}	109.8530	0.000	1	109.8530	0.000	1	109.8530	0.000	1	109.8530	0.000	1	109.4170	0.380	2	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5,6]	C[5a]	O[5]	2:4:3:2:	4:3:3:	4:4:	O[5,6]-2:C[6]-4:C[5a]-3:O[5]-2:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](O[5,6]C[5,6,6])(C[6]C[6,6]HH)(C[5a]C[5a]2)(O[5]C[5,6])	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5,6]C[5,6,6]C[6,6]H)(C[5,6]O[5,6]C[5a]C[6])	C[5,6](O[5,6]C[5,6,6])(C[6]C[6,6]HH)(C[5a]C[5a]2)(O[5]C[5,6]){1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,3|H<1>}	O[5](C[5,6]C[5,6,6]C[6,6]H)(C[5,6]O[5,6]C[5a]C[6]){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	107.4840	0.000	1	107.4840	0.000	1	107.4840	0.000	1	107.4840	0.000	1	107.4840	0.000	1	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:2:2:1:	3:3:4:	4:4:	C[5a]-3:O[5]-2:O[5]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]2)(O[5]C[5])2(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]O[5]2H)	O[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)	C[5](C[5a]C[5a]2)(O[5]C[5])2(H){1|S<2>,2|C<3>,5|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]O[5]2H){1|Br<1>,2|C<4>}	O[5](C[5]C[5a]O[5]H)(C[5]C[5]HH){2|C<3>,2|H<1>}	110.3328	0.485	4	110.3328	0.235	4	110.3328	0.235	4	110.3328	0.235	4	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:2:2:1:	3:4:2:	4:4:	C[5a]-3:O[5]-2:O[5]-2:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]S[5a])(O[5]C[5])2(H)	C[5a](C[5a]C[5a]H)(C[5]O[5]2H)(S[5a]C[5a])	O[5](C[5]C[5a]O[5]H)(C[5]C[5]CH)	C[5](C[5a]C[5a]S[5a])(O[5]C[5])2(H){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5]O[5]2H)(S[5a]C[5a]){2|C<4>,2|H<1>}	O[5](C[5]C[5a]O[5]H)(C[5]C[5]CH){1|H<1>,1|S<2>,2|C<3>}	110.8975	0.394	2	110.8975	0.155	2	110.8975	0.155	2	110.8975	0.155	2	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:2:2:4:	3:4:2:	4:4:	C[5a]-3:O[5]-2:O[5]-2:C-4:	C[5a]-3:C[5]-4:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]S[5a])(O[5]C[5])2(CCHH)	C[5a](C[5a]C[5a]H)(C[5]O[5]2C)(S[5a]C[5a])	O[5](C[5]C[5a]O[5]C)(C[5]C[5]HH)	C[5](C[5a]C[5a]S[5a])(O[5]C[5])2(CCHH){2|C<3>,5|H<1>}	C[5a](C[5a]C[5a]H)(C[5]O[5]2C)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<4>}	O[5](C[5]C[5a]O[5]C)(C[5]C[5]HH){1|C<3>,1|S<2>,2|H<1>}	109.4665	0.528	4	109.4665	0.279	4	109.4665	0.279	4	109.4665	0.279	4	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:2:4:2:	4:3:2:	4:4:	C[5a]-3:O[5]-2:C-4:N[5]-2:	C[5]-4:C[5a]-3:O[5a]-2:	C[5,5]-4:C[5]-4:	C[5](C[5a]C[5a]O[5a])(O[5]C[5,5])(CC[6a]HO)(N[5]C[5])	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(O[5a]C[5a])	O[5](C[5,5]C[5]2N[5])(C[5]C[5a]N[5]C)	C[5](C[5a]C[5a]O[5a])(O[5]C[5,5])(CC[6a]HO)(N[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5](C[5,5]C[5]2N[5])(C[5]C[5a]N[5]C){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	108.2110	0.000	1	108.2110	0.000	1	108.2110	0.000	1	108.2110	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5a]-3:N[5]-3:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a,6a]C[5a])(N[5]C[5]S)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5]O[5]H)(C[5a]N[5a]H)	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H)	C[5](C[5a]C[5a,6a]C[5a])(N[5]C[5]S)(O[5]C[5])(H){1|N<3>,3|C<3>,4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5]O[5]H)(C[5a]N[5a]H){1|Si<4>,1|H<1>,1|S<4>,2|C<3>,2|C<4>}	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H){1|S<4>,2|H<1>,4|C<3>}	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:1:	4:2:2:	4:4:	C[5a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:N[5a]-2:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5]C)(O[5]C[5])(H)	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a])(S[5a]C[5a])	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<4>}	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>,2|C<4>}	109.7350	0.000	1	109.7350	0.000	1	109.7350	0.000	1	109.7350	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:2:	4:4:	C[5a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a]2)(N[5]C[5]C)(O[5]C[5])(H)	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a]H)(N[5a]C[5a])	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H)	C[5](C[5a]N[5a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<4>}	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|C<4>}	110.5542	0.670	4	110.5542	0.449	4	110.5542	0.449	4	110.5542	0.449	4	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:3:	4:4:	C[5,6]-3:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6]C[3,5,6,6]C[5,6])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]HH)	C[5](C[5,6]C[3,5,6,6]C[5,6])(C[5a]C[5a]2)(O[5]C[5])(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,2|C<4>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]HH){1|C<4>,3|C<3>}	110.3315	0.712	2	110.3315	0.507	2	110.3315	0.507	2	111.1440	1.153	4	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:1:	4:3:3:	4:4:	C[5a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)(O[5]C[5])(H)	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<4>}	O[5](C[5]C[5a]N[5]H)(C[5]C[6a]C[5]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	111.9565	0.558	2	111.9565	0.311	2	111.9565	0.311	2	111.1440	1.153	4	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:4:	3:4:3:	4:4:	C[5a]-3:N[5]-3:O[5]-2:C-4:	N[5a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)(O[5]C[5])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5]N[5]O[5]C)(C[5a]C[5a]H)	O[5](C[5]C[5a]N[5]C)(C[5]C[5]HH)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)(O[5]C[5])(CH3){4|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5]N[5]O[5]C)(C[5a]C[5a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5a]N[5]C)(C[5]C[5]HH){1|H<1>,1|N<3>,3|C<3>}	109.7660	0.000	1	109.7660	0.000	1	109.7660	0.000	1	109.7660	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:3:2:4:	4:3:2:	4:4:	C[5a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(O[5]C[5])(CCl3)	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5]C[5a]N[5]C)(C[5]C[5]HH)	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(O[5]C[5])(CCl3){1|C<4>,4|C<3>,4|H<1>}	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	O[5](C[5]C[5a]N[5]C)(C[5]C[5]HH){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	108.5670	0.147	2	108.5670	0.022	2	108.5670	0.022	2	108.5670	0.022	2	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a,6a]S[5a])(C[5]C[5]HO)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]C[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)	C[5](C[5a]C[5a,6a]S[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH){1|C<3>,1|S<2>,2|H<1>,2|O<2>}	108.9950	0.813	3	108.9950	0.661	3	108.9666	0.727	10	109.1148	0.714	12	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a,6a]S[5a])(C[5]C[5]HO)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)	C[5](C[5a]C[5a,6a]S[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH){1|C<3>,1|S<2>,2|H<1>,2|O<2>}	108.9753	1.019	6	108.9544	0.869	7	108.9666	0.727	10	109.1148	0.714	12	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a,6a]S[5a])(C[5]C[5]HO)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)	C[5](C[5a]C[5a,6a]S[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH){1|C<3>,1|S<2>,2|H<1>,2|O<2>}	108.8290	0.000	1	108.9544	0.869	7	108.9666	0.727	10	109.1148	0.714	12	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(O[5]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]H)(O[5a]C[5a,6a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]H)(O[5a]C[5a,6a]){2|C<3>,2|C<4>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	109.8555	0.005	2	109.8555	0.000	2	109.8555	0.000	2	109.1148	0.714	12	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a,6a]C[5a])(C[5]O[5]CC)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	O[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]H)	C[5](C[5a]C[5a,6a]C[5a])(C[5]O[5]CC)(O[5]C[5])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]H){2|C<2>,4|C<3>}	110.5270	0.000	1	110.5270	0.000	1	110.5270	0.000	1	110.5270	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:2:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:N[5a]-2:O[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a]O[5a])(C[5]C[5]HO)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(N[5a]C[5a,6a])(O[5a]C[5a,6a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)	C[5](C[5a]N[5a]O[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,3|O<2>}	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:2:	4:3:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:N[5]-3:	C[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)(O[5]N[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)(O[5]N[5])(H){2|H<1>,4|C<3>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5]){1|S<2>,2|H<1>,5|C<3>}	108.6470	0.000	1	108.6470	0.000	1	108.6470	0.000	1	108.6470	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5,5]-4:C[5]-4:	C[5](C[5a]C[5a]N[5a])(C[5]C[5,5]HO)(O[5]C[5,5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	O[5](C[5,5]C[5,5]O[5]H)(C[5]C[5a]C[5]H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,5]HO)(O[5]C[5,5])(H){1|N<2>,1|N<3>,2|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	O[5](C[5,5]C[5,5]O[5]H)(C[5]C[5a]C[5]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>}	108.0310	0.337	2	108.0310	0.113	2	108.0310	0.113	2	110.4990	9.974	5	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]O[5a])(C[5]C[5]CH)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[5]ReC)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]CH)(O[5]C[5])(H){1|Re<7>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<4>,3|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[5]ReC){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	108.9610	0.000	1	108.9610	0.000	1	112.0800	19.456	2	110.4990	9.974	5	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]O[5a])(C[5]O[5]CC)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]H)	C[5](C[5a]C[5a]O[5a])(C[5]O[5]CC)(O[5]C[5])(H){2|H<1>,3|C<3>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|O<2>,2|C<2>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]H){1|O<2>,2|C<2>,3|C<3>}	115.1990	0.000	1	115.1990	0.000	1	112.0800	19.456	2	110.4990	9.974	5	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:2:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5]-4:	C[5](C[5a]C[5a]S[5a])(C[5]O[5]CC)(O[5]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]H)	C[5](C[5a]C[5a]S[5a])(C[5]O[5]CC)(O[5]C[5])(H){2|H<1>,3|C<3>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<2>,2|H<1>}	O[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]H){1|S<2>,2|C<2>,3|C<3>}	112.2730	0.000	1	112.2730	0.000	1	112.2730	0.000	1	110.4990	9.974	5	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:1:	4:3:3:	4:4:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5,5]-4:C[5]-4:	C[5](C[5a]C[5a]N[5a])(C[5]C[5,5]HO)(O[5]C[5,5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]C)	O[5](C[5,5]C[5,5]O[5]H)(C[5]C[5a]C[5]H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,5]HO)(O[5]C[5,5])(H){1|C<4>,2|N<2>,2|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]C){1|H<1>,1|O<2>,2|C<4>}	O[5](C[5,5]C[5,5]O[5]H)(C[5]C[5a]C[5]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<2>}	108.1295	2.681	2	108.1295	7.186	2	108.1295	7.186	2	108.1295	7.186	2	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5a]-3:C[5]-4:O[5]-2:C-2:	N[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H)	O[5](C[5]C[5a]C[5]C)(C[5]C[5]CH)	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5](C[5]C[5a]C[5]C)(C[5]C[5]CH){1|C<3>,1|N<3>,2|H<1>,2|O<2>}	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	4:2:3:1:	4:3:3:	4:4:	C[5]-4:O[5]-2:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5,5,6]-4:C[5]-4:	C[5](C[5]C[5,6]HH)(O[5]C[5,5,6])(C[5a]C[5a]2)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	O[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5a]C[5]H)	C[5](C[5]C[5,6]HH)(O[5]C[5,5,6])(C[5a]C[5a]2)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|H<1>}	O[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5a]C[5]H){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	109.8150	0.000	1	109.8150	0.000	1	109.8150	0.000	1	109.8150	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	4:3:2:1:	3:4:3:	4:4:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5a]C[5a,6a]C[5a])(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]O[5]H)(C[5a]N[5a]H)	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6,6]HH)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5a]C[5a,6a]C[5a])(O[5]C[5])(H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]O[5]H)(C[5a]N[5a]H){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6,6]HH){1|H<1>,2|C<4>,3|C<3>}	108.4200	0.000	1	108.4200	0.000	1	108.4200	0.000	1	108.4200	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	0:SP3_SP2_SP3	C[5]	C[5a]	O[5]	4:3:2:1:	4:3:2:	4:4:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5,6]-4:C[5]-4:	C[5](C[5,6]O[5,6]N[6]N)(C[5a]C[5a]S[5a])(O[5]C[5,6])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	O[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C[5a]H)	C[5](C[5,6]O[5,6]N[6]N)(C[5a]C[5a]S[5a])(O[5]C[5,6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	O[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C[5a]H){1|N<2>,1|N<3>,1|S<2>,2|C<3>,2|H<1>}	112.2100	0.000	1	112.2100	0.000	1	112.2100	0.000	1	112.2100	0.000	1	109.8044	2.161	50	111.2421	5.639	242
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6])(O[5]C[5,6a])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6])(O[5]C[5,6a])(O[5]C[5]){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O){5|C<3>}	103.3720	0.000	1	103.3720	0.000	1	103.3720	0.000	1	103.3720	0.000	1	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:2:3:	3:4:3:	3:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:N[5]-3:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(N[5]C[5]H)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]N[5]O[5])(C[6a]C[6a]O)	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]2N[5])	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a])(N[5]C[5]H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]N[5]O[5])(C[6a]C[6a]O){2|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]2N[5]){2|H<1>,6|C<3>}	104.0420	0.397	2	104.0420	0.158	2	104.0420	0.158	2	104.0420	0.158	2	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(O[5]C[5]){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|I<1>,1|O<1>,2|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O){1|I<1>,5|C<3>}	103.3630	0.000	1	103.3630	0.000	1	103.3630	0.000	1	104.0275	0.883	2	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(N[5]C[5]C)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(N[5]C[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O){1|C<4>,1|O<1>,4|C<3>}	104.6920	0.000	1	104.6920	0.000	1	104.6920	0.000	1	104.0275	0.883	2	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:3:	C[5,6a]-3:N[5]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]HH)(O[5]C[5]){1|H<1>,2|O<1>,5|C<3>}	C[5,6a](C[5,5]C[5]N[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,4|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O){2|H<1>,5|C<3>}	103.3650	0.000	1	103.3650	0.000	1	103.3650	0.000	1	103.3650	0.000	1	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(O[5]C[5]){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O){1|C<4>,1|H<1>,4|C<3>}	104.4680	0.000	1	104.4680	0.000	1	103.7445	0.345	6	103.7445	0.345	6	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]C)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(O[5]C[5])2{1|H<1>,1|O<1>,2|C<3>,4|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]C){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O){1|H<1>,2|C<4>,3|C<3>}	102.7740	0.000	1	102.7740	0.000	1	103.7445	0.345	6	103.7445	0.345	6	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Cl2)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Cl2)(O[5]C[5])2{1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O){2|Cl<1>,2|C<3>,2|C<4>}	103.8360	0.000	1	103.8360	0.000	1	103.7445	0.345	6	103.7445	0.345	6	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])(O[5]N[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5])(O[5]N[5]){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	103.9555	0.303	2	103.9555	0.092	2	103.7445	0.345	6	103.7445	0.345	6	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(O[5]C[5])2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>,3|O<2>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	103.4780	0.000	1	103.4780	0.000	1	103.7445	0.345	6	103.7445	0.345	6	103.7786	0.307	12	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,5a]	O[5]	3:4:4:2:	3:4:2:	4:3:	C[5,5a]-3:C[6]-4:C[6]-4:O[5]-2:	C[5,5a]-3:C[5,6]-4:N[5a]-2:	C[5,6]-4:C[5]-3:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6]C[6]HH)2(O[5]C[5])	C[5,5a](C[5,5a]C[5a]C[5])(C[5,6]C[6]2O[5])(N[5a]S[5a])	O[5](C[5,6]C[5,5a]C[6]2)(C[5]C[5,5a]O)	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6]C[6]HH)2(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,1|S<2>,4|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5,6]C[6]2O[5])(N[5a]S[5a]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O[5](C[5,6]C[5,5a]C[6]2)(C[5]C[5,5a]O){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	101.2660	0.000	1	101.2660	0.000	1	101.2660	0.000	1	101.2660	0.000	1	101.2660	0.000	1	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	O[5]	3:4:2:1:	3:3:4:	4:3:	C[5,6,6a]-3:C[6]-4:O[5]-2:H-1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]CH)(O[5]C[5])(H)	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]H)	O[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	O[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]O){1|C<4>,1|H<1>,3|C<3>}	103.0110	0.000	1	103.0110	0.000	1	103.1755	0.054	2	103.1755	0.054	2	103.1043	0.042	3	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	O[5]	3:4:2:1:	3:3:4:	4:3:	C[5,6,6a]-3:C[6]-4:O[5]-2:H-1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(O[5]C[5])(H)	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]H)	O[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]O){1|C<4>,2|C<3>,2|H<1>}	103.3400	0.000	1	103.3400	0.000	1	103.1755	0.054	2	103.1755	0.054	2	103.1043	0.042	3	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	O[5]	3:4:4:2:	3:3:4:	4:3:	C[5,6,6a]-3:C[6]-4:C-4:O[5]-2:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]BrH)(O[5]C[5])	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]C)	O[5](C[5,6]C[5,6,6a]C[6]C)(C[5]C[5,6a]O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]BrH)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]C){1|C<3>,1|C<4>,1|O<1>,6|H<1>}	O[5](C[5,6]C[5,6,6a]C[6]C)(C[5]C[5,6a]O){1|C<4>,2|C<3>,2|H<1>}	102.9620	0.000	1	102.9620	0.000	1	102.9620	0.000	1	102.9620	0.000	1	103.1043	0.042	3	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6]-3:C[6]-3:O[5]-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)2(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)2(O[5]C[5]){1|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]H){1|Cl<1>,1|O<1>,3|C<3>,3|H<1>}	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O){2|H<1>,4|C<3>}	103.0030	0.030	2	103.0030	0.001	2	103.0030	0.001	2	103.0030	0.001	2	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]2)(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]2)(O[5]C[5]){1|O<1>,2|H<1>,2|O<2>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	101.2340	0.000	1	101.2340	0.000	1	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|O<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	101.5770	0.000	1	101.6727	0.316	39	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	99.8156	0.000	1	101.6727	0.316	39	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,6|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	101.1140	0.000	1	101.6727	0.316	39	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	101.7802	0.435	31	101.6727	0.316	39	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|O<1>,3|H<1>,7|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	102.4520	0.000	1	101.6727	0.316	39	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|Si<4>,1|O<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	101.2732	0.566	4	101.6727	0.316	39	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|H<1>,1|O<1>,2|O<2>,7|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	102.6740	0.000	1	102.6740	0.000	1	101.6865	0.330	41	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]C[6]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(O[5]C[5]){1|O<1>,3|H<1>,5|C<3>}	C[5,6a](C[5,6]C[6,6a]C[6]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|O<1>,4|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]O){1|O<1>,5|C<3>}	103.7500	0.000	1	103.7500	0.000	1	103.7500	0.000	1	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:3:	C[6,6a]-3:C[5,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,7|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	101.1043	0.166	3	101.1043	0.027	3	101.1043	0.027	3	101.6935	0.421	45	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:3:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[6]-3:C[6]-4:O[5]-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)(C[6]C[6]HH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]Br)	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)(C[6]C[6]HH)(O[5]C[5]){1|Br<1>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]Br){1|C<4>,1|O<2>,2|C<3>,2|O<1>,3|H<1>}	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	102.8390	0.000	1	102.8390	0.000	1	102.8390	0.000	1	102.8390	0.000	1	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:4:2:2:	4:3:3:	4:3:	C[5,6a]-3:C[6]-4:O[5]-2:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]Cl2)(O[5]C[5])(O[6]C[6])	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]Cl2)(O[5]C[5])(O[6]C[6]){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|Cl<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]O){2|Cl<1>,2|C<3>,2|C<4>}	104.0320	0.000	1	104.0320	0.000	1	104.0320	0.000	1	104.0320	0.000	1	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[6]-4:C[6]-4:O[5]-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)2(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]N)	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)2(O[5]C[5]){1|N<2>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]N){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O){2|C<3>,2|C<4>,4|H<1>}	102.6270	0.122	2	102.6270	0.015	2	102.6270	0.015	2	102.6270	0.015	2	101.8498	0.585	51	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,5a]-3:O[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2	C[5,5a](C[5,5a]C[5a,5a]C[5])(C[5a]N[5a,5a]C[6a])(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2{1|N<3>,1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5])(C[5a]N[5a,5a]C[6a])(C[5]O[5]HH){1|O<1>,1|O<2>,3|C<3>}	O[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O){2|C<3>}	103.5830	0.000	1	103.5830	0.000	1	103.7420	0.045	4	103.7420	0.045	4	103.0357	1.230	6	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,5a]-3:O[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]C)(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]C)(C[5]O[5]HH){1|C<3>,1|O<1>}	O[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O){2|C<3>}	103.9225	0.060	2	103.9225	0.004	2	103.7420	0.045	4	103.7420	0.045	4	103.0357	1.230	6	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,5a]-3:O[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C[6a])(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)(C[5]C[5,5a]N)	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2{1|N<2>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C[6a])(C[5]O[5]HH){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	O[5](C[5]C[5,5a]HH)(C[5]C[5,5a]N){1|C<3>,1|N<3>}	103.5400	0.000	1	103.5400	0.000	1	103.7420	0.045	4	103.7420	0.045	4	103.0357	1.230	6	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,5a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,5a]-3:O[5]-2:C-4:C-4:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(CH3)2	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,5a]CC)(C[5]C[5,5a]O)	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(C[5]O[5]CC){1|O<1>,2|C<3>}	O[5](C[5]C[5,5a]CC)(C[5]C[5,5a]O){2|C<3>}	101.7380	0.000	1	101.7380	0.000	1	101.7380	0.000	1	101.6230	0.026	2	103.0357	1.230	6	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,5a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,5a]-3:O[5]-2:C-4:C-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(CHHN)(CH3)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]O[5]CC)	O[5](C[5]C[5,5a]CC)(C[5]N[5,5a]O)	C[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(CHHN)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]O[5]CC){1|O<1>,2|C<3>}	O[5](C[5]C[5,5a]CC)(C[5]N[5,5a]O){2|C<3>}	101.5080	0.000	1	101.5080	0.000	1	101.5080	0.000	1	101.6230	0.026	2	103.0357	1.230	6	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:2:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:N[6a]-2:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[5a,6a])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(H)2{1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[5a,6a])(C[5]O[5]HH){1|O<1>,1|O<2>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){1|C<3>,1|N<2>}	104.3420	0.000	2	104.3420	0.000	2	104.3420	0.000	2	104.3420	0.000	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	3:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5](C[5,6a]C[5,6a,6a]C[6a])(O[5]C[5,6a])(H)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]O)(C[5]O[5]HH)	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(O[5]C[5,6a])(H)2{1|O<2>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]O)(C[5]O[5]HH){1|O<2>,3|C<3>}	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH){1|H<1>,3|C<3>}	104.3795	0.542	2	104.3795	0.294	2	104.3795	0.294	2	104.3957	0.148	3	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	3:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-3:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH){4|C<3>}	104.4280	0.000	1	104.4280	0.000	1	104.4280	0.000	1	104.3957	0.148	3	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2{1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	103.6850	0.000	1	103.6850	0.000	1	103.6850	0.000	1	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:B[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(B[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2{1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|F<1>,1|H<1>,1|O<2>}	O[5](C[5]C[5,6a]HH)(B[5]C[5,6a]O){2|C<3>}	105.9128	0.332	6	105.8764	0.101	7	105.8764	0.101	7	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:B[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(B[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2{1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|O<2>,2|C<4>}	O[5](C[5]C[5,6a]HH)(B[5]C[5,6a]O){2|C<3>}	105.6580	0.000	1	105.8764	0.101	7	105.8764	0.101	7	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]N)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|N<3>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]N)(C[5]O[5]HH){1|C<4>,1|O<1>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.1830	0.389	2	104.1830	0.151	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.1700	0.000	1	104.1700	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]S)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<1>,1|S<2>,2|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]S)(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.5270	0.085	2	104.5270	0.007	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6,6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6,6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	103.6160	0.139	2	103.6160	0.019	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){1|H<1>,1|O<1>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.9230	0.000	1	104.9230	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|N<3>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N)(C[5]O[5]HH){1|C<4>,1|O<1>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.2030	0.188	2	104.2030	0.035	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|N<2>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(C[5]O[5]HH){1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.6510	0.000	1	104.6510	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[4,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[4,6a]H)(C[5]O[5]HH){1|C<3>,1|O<1>,2|C<4>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	105.0620	0.000	1	105.0620	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.1320	0.000	1	104.3175	0.069	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HH){1|N<3>,1|O<1>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.5030	0.000	1	104.3175	0.069	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]H)(C[5]O[5]HH){1|N<2>,1|O<1>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.2810	0.000	1	104.2810	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]O[5]HH){1|O<1>,1|O<2>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.6650	0.000	1	104.6650	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Br)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|Br<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Br)(C[5]O[5]HH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.1660	0.130	2	104.1660	0.017	2	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.9985	0.183	2	104.8296	0.126	8	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){1|C<3>,1|O<1>,2|C<4>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.2680	0.000	1	104.8296	0.126	8	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	105.0317	0.363	3	104.8296	0.126	8	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){1|C<4>,1|N<3>,2|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.5500	0.000	1	104.8296	0.126	8	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){2|Br<1>,1|C<3>,1|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.7270	0.000	1	104.8296	0.126	8	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|Br<1>,1|H<1>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C){2|C<3>}	104.2450	0.000	1	104.2450	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]Ir)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|Ir<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|Ir<4>,1|C<3>,1|H<1>,1|P<4>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]Ir){2|C<3>}	103.8270	0.000	1	103.8270	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|Br<1>,1|C<3>,1|H<1>,1|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.0570	1.188	2	104.3220	0.153	14	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.3500	0.000	1	104.3220	0.153	14	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.2975	0.203	2	104.3220	0.153	14	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.3448	0.176	6	104.3220	0.153	14	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.6150	0.202	2	104.3220	0.153	14	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|O<1>,1|O<2>,2|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.1500	0.000	1	104.3220	0.153	14	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]N[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]N[6a]H)(C[5]O[5]HH){1|C<3>,1|N<3>,1|O<2>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N){2|C<3>}	103.6410	0.000	1	103.6410	0.000	1	104.3869	0.193	43	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(H)2	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(H)2{1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]HH){1|O<1>,1|O<2>,3|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){1|C<3>,1|O<2>}	104.4100	0.000	1	104.4100	0.000	1	104.4100	0.000	1	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<1>,3|C<3>}	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){1|H<1>,1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){2|C<3>}	104.7950	0.122	2	104.7950	0.015	2	104.4228	0.324	4	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]N[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|N<2>,1|O<1>,2|C<3>}	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]N[6a]C[5])(C[5]O[5]HH){1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){1|C<3>,1|N<2>}	104.0505	0.634	2	104.0505	0.402	2	104.4228	0.324	4	104.5635	0.436	56	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:4:2:	4:3:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]HH)(O[6a]C[6a])	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(H)2{1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]HH)(O[6a]C[6a]){2|C<3>,2|O<1>}	O[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O){1|C<3>,1|O<2>}	102.3550	0.000	1	102.3550	0.000	1	102.3550	0.000	1	102.3550	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:4:3:	4:3:	C[5,6a]-3:O[5]-2:Cl-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(Cl)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]ClH)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]ClH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(Cl)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]ClH)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]ClH)(C[5]C[5,6a]O){2|C<3>}	105.3380	0.000	1	105.3380	0.000	1	105.3380	0.000	1	105.3380	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:N-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a])(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O){2|C<3>}	102.7070	0.000	1	102.7070	0.000	1	102.7070	0.000	1	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O){2|C<3>}	105.2280	0.000	1	105.2280	0.000	1	103.6786	0.664	8	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[5])(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O){2|C<3>}	104.1985	0.047	2	104.1985	0.002	2	103.6786	0.664	8	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]HO){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O){2|C<3>}	103.4120	0.000	1	103.4120	0.000	1	103.6786	0.664	8	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HO)	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HO){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O){2|C<3>}	103.5200	0.000	1	103.5200	0.000	1	103.6786	0.664	8	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O){2|C<3>}	103.0445	0.022	2	102.9573	0.023	3	103.6786	0.664	8	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>}	O[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O){2|C<3>}	102.7830	0.000	1	102.9573	0.023	3	103.6786	0.664	8	103.5707	0.686	9	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:2:2:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CN)(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CN)(OC){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO){1|C<3>,1|N<2>,2|H<1>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]N){2|C<3>}	104.6580	0.000	1	104.6580	0.000	1	104.6580	0.000	1	104.6580	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NCC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NCC)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O){2|C<3>}	101.9100	0.000	1	101.9100	0.000	1	102.7800	0.215	36	102.7800	0.215	36	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O){2|C<3>}	103.8010	0.000	1	103.8010	0.000	1	102.7800	0.215	36	102.7800	0.215	36	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]2)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]2)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O){2|C<3>}	102.7250	0.000	1	102.7250	0.000	1	102.7800	0.215	36	102.7800	0.215	36	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O){2|C<3>}	102.7697	0.428	32	102.7697	0.183	32	102.7800	0.215	36	102.7800	0.215	36	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN)	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HN){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O){2|C<3>}	103.0130	0.000	1	103.0130	0.000	1	102.7800	0.215	36	102.7800	0.215	36	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:4:2:	4:3:	C[5,6a]-3:O[5]-2:C-3:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(COO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]CH)(N[6a]C[6a])	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(COO)(H){1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]CH)(N[6a]C[6a]){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){1|C<3>,1|N<2>}	104.4240	0.000	1	104.4240	0.000	1	104.4240	0.000	1	104.4240	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:1:	3:4:3:	3:4:	C[5,6a]-3:O[5]-2:C[6]-3:H-1:	C[5,6a,6a]-3:C[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:	C[5](C[5,6a]C[5,6a,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]2)(H)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6]O[5]H)(C[6a]C[6a]H)	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6]H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(O[5]C[5,6a])(C[6]C[6]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6]O[5]H)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6]H){1|H<1>,5|C<3>}	103.6385	0.172	2	103.6385	0.030	2	103.6385	0.030	2	103.6385	0.030	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:3:2:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(COO)(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(COO)(OC){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO){2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C){2|C<3>}	104.4940	0.000	1	104.4940	0.000	1	104.4940	0.000	1	104.4940	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:B[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(B[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CCHH)(H){1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|O<2>,2|H<1>}	O[5](C[5]C[5,6a]CH)(B[5]C[5,6a]O){2|C<3>}	105.3550	0.000	1	105.3550	0.000	1	105.3550	0.000	1	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.4955	0.326	2	103.4955	0.106	2	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]CH){1|O<1>,1|O<2>,2|C<3>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.2910	0.000	1	103.2910	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Cl)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|Cl<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Cl)(C[5]O[5]CH){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	102.9290	0.000	1	102.9290	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.8420	0.300	5	103.6934	0.133	9	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.5713	0.449	3	103.6934	0.133	9	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.3170	0.000	1	103.6934	0.133	9	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]CH){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.3945	0.564	6	103.3945	0.318	6	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCl3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCl3)(H){1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]CH){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	104.1360	0.242	2	104.1360	0.058	2	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CF3)(H)	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CF3)(H){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]CH){3|C<3>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C){1|C<3>,1|N<2>}	105.4680	0.000	1	105.4680	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.5160	0.000	1	103.5160	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(H){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|N<2>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N){2|C<3>}	103.3320	0.000	1	103.3320	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHO)(H){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|N<2>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N){2|C<3>}	103.6180	0.000	1	103.6180	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	103.8520	0.000	1	103.8520	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHS)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHS)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){2|C<3>}	104.2380	0.000	1	104.2380	0.000	1	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSeHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSeHH)(H){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N){2|C<3>}	103.4300	0.000	1	103.3790	0.005	2	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSeHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSeHH)(H){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|N<2>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N){2|C<3>}	103.3280	0.000	1	103.3790	0.005	2	103.6508	0.298	29	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(CCHH)(H){1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]CH){1|O<1>,1|O<2>,3|C<3>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O){1|C<3>,1|O<2>}	103.6930	0.000	1	103.6930	0.000	1	103.6930	0.000	1	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:O-1:	C[6,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(O)	C[5,6a](C[6,6a]C[6,6a]O[6])(C[5,6a]C[6a]C[5])(C[5]O[5]CO)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(O){1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[6,6a]C[6,6a]O[6])(C[5,6a]C[6a]C[5])(C[5]O[5]CO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O){2|C<3>}	102.2820	0.000	1	102.2820	0.000	1	102.2820	0.000	1	103.6626	0.424	32	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:2:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC)	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(C[5]O[5]CC){1|C<3>,1|O<1>,2|C<4>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	102.9080	0.000	1	102.9080	0.000	1	102.9080	0.000	1	102.4560	0.144	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:2:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(OH){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O){2|C<3>}	102.2635	0.385	2	102.2635	0.149	2	102.2635	0.149	2	102.4560	0.144	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:2:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:O-2:	C[6,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(OH)	C[5,6a](C[6,6a]C[6,6a]O[6])(C[5,6a]C[6a]C[5])(C[5]O[5]CO)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(OH){1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[6,6a]C[6,6a]O[6])(C[5,6a]C[6a]C[5])(C[5]O[5]CO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O){2|C<3>}	102.3890	0.000	1	102.3890	0.000	1	102.3890	0.000	1	102.4560	0.144	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:3:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	103.8090	0.711	4	103.8090	0.505	4	103.8090	0.505	4	103.8090	0.505	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:2:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:O[6a]-2:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(CH3)2{1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]CC){1|O<1>,3|C<3>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){1|C<3>,1|O<2>}	100.5770	0.000	1	100.5770	0.000	1	100.5770	0.000	1	100.5770	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	3:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,5,6a]-3:C[6a]-3:C[5]-4:	Se[5,5]-3:C[5]-4:	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]Se[5,5])(CCFF)2	C[5,6a](C[5,5,6a]C[5,6a]Se[5,5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]Se[5,5])(CCFF)2{1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,5,6a]C[5,6a]Se[5,5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC){1|C<4>,2|C<3>}	110.9600	0.147	2	110.9600	0.022	2	110.9600	0.022	2	110.9600	0.022	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:2:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:S[5]-2:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[5])(CCFF)2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(S[5]C[5,6a])	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[5])(CCFF)2{1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>}	O[5](C[5]C[5,6a]CC)(S[5]C[5,6a]){2|C<3>}	108.6405	0.230	2	108.6405	0.053	2	108.6405	0.053	2	108.6405	0.053	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)2{1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]C){2|C<3>}	102.7320	0.000	1	102.7320	0.000	1	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]CC){1|C<3>,1|O<1>,2|O<2>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	103.2110	0.574	2	103.2110	0.330	2	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2{1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]CC){1|H<1>,1|O<2>,2|C<3>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]C){2|C<3>}	103.0150	0.141	2	103.0150	0.020	2	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]CC){1|O<1>,3|C<3>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	102.5280	0.000	1	102.5280	0.000	1	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2{1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|N<2>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]N){2|C<3>}	103.0960	0.000	1	103.0960	0.000	1	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	102.0588	0.223	4	102.1858	0.118	5	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	102.6940	0.000	1	102.1858	0.118	5	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHN)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHHN)(CH3){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	102.9410	0.000	1	102.9410	0.000	1	102.6675	0.258	13	102.6675	0.258	13	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:4:2:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]CC)(O[6a]C[6a])	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(CH3)2{1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]CC)(O[6a]C[6a]){2|C<3>,2|O<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){1|C<3>,1|O<2>}	100.2090	0.000	1	100.2090	0.000	1	100.1983	0.041	3	100.1983	0.041	3	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:4:2:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]CC)(O[6a]C[6a])	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(CH3)2{1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]CC)(O[6a]C[6a]){1|C<3>,1|H<1>,2|O<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){1|C<3>,1|O<2>}	100.1930	0.287	2	100.1930	0.082	2	100.1983	0.041	3	100.1983	0.041	3	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[5a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O){4|C<3>}	102.8000	0.000	1	103.0645	0.140	2	103.1483	0.091	3	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[5a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(O[5]C[5])(H){1|O<1>,1|S<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O){4|C<3>}	103.3290	0.000	1	103.0645	0.140	2	103.1483	0.091	3	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[5a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]O[5]H)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O){1|N<2>,3|C<3>}	103.3160	0.000	1	103.3160	0.000	1	103.1483	0.091	3	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:Cl-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(Cl)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]Cl)(C[6a]C[5,6a]H)	O[5](C[5]C[5,6a]C[6a]Cl)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(Cl){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]Cl)(C[6a]C[5,6a]H){1|H<1>,1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]Cl)(C[5]C[5,6a]O){4|C<3>}	104.4420	0.000	1	104.4420	0.000	1	104.4420	0.000	1	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:B[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]B[5])(H)	C[5,6a](C[5,6a]C[6a]B[5])(C[5]C[6a]O[5]H)(C[6a]N[6a]F)	O[5](C[5]C[5,6a]C[6a]H)(B[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]B[5])(H){1|F<1>,1|H<1>,1|N<2>,2|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]B[5])(C[5]C[6a]O[5]H)(C[6a]N[6a]F){1|H<1>,1|O<2>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(B[5]C[5,6a]O){4|C<3>}	104.0500	0.000	1	104.0500	0.000	1	104.0500	0.000	1	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]C)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]C){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.7500	0.000	1	103.7500	0.000	1	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]2)(O[5]C[5])(H){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.6510	0.000	1	103.6510	0.000	1	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.7155	0.185	2	103.7155	0.034	2	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a,6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a,6a]H){1|C<4>,1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.7210	0.000	1	103.6905	0.002	2	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a,6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a,6a]H){1|H<1>,1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.6600	0.000	1	103.6905	0.002	2	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	102.8900	0.000	1	103.5860	0.266	6	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|H<1>,1|O<1>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.7010	0.000	1	103.5860	0.266	6	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.5220	0.000	1	103.5860	0.266	6	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O){4|C<3>}	103.8010	0.588	3	103.5860	0.266	6	103.6441	0.128	12	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:N[5]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O[5]C[5])(H){1|N<3>,2|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]O[5]H)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]O){1|C<4>,3|C<3>}	103.7620	0.017	2	103.7620	0.000	2	103.7620	0.000	2	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:N[5a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[5a])(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[5a])(O[5]C[5])(H){1|H<1>,1|N<2>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5a]O[5]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]O){4|C<3>}	103.4780	0.000	1	103.4780	0.000	1	103.4780	0.000	1	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:N[6]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[6]C[6]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[6]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]N[6]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[6]C[6]2)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[6]O[5]H)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5]C[5,6a]N[6]H)(C[5]C[5,6a]O){2|C<3>,2|C<4>}	102.6785	0.301	4	102.6785	0.091	4	102.6785	0.091	4	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:N[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[6a]C[6a]N[6a])(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]N[6a]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[6a]C[6a]N[6a])(O[5]C[5])(H){1|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[6a]O[5]H)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]N[6a]H)(C[5]C[5,6a]O){1|N<2>,3|C<3>}	104.4110	0.000	1	104.4110	0.000	1	104.4110	0.000	1	103.5117	0.306	25	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]O)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(OC){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O){4|C<3>}	104.3870	0.000	1	104.3870	0.000	1	104.3870	0.000	1	104.3870	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:3:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]O)	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]O){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O){4|C<3>}	102.0850	0.000	1	102.0850	0.000	1	102.0850	0.000	1	101.9725	0.025	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:3:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(NCC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]N)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]N)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(NCC){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]N)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]N)(C[5]C[5,6a]O){4|C<3>}	101.8600	0.000	1	101.8600	0.000	1	101.8600	0.000	1	101.9725	0.025	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:4:	3:4:3:	4:3:	C[5,6a]-3:C[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(O[5]C[5])(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]C)(C[6a]C[6a]C)	O[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(O[5]C[5])(CH3){1|O<2>,2|C<3>,2|O<1>,3|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]C)(C[6a]C[6a]C){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O){4|C<3>}	102.6980	0.000	1	102.6980	0.000	1	102.6980	0.000	1	102.7170	0.012	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:4:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CH3)	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]2)	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CH3){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]2){1|O<1>,2|C<4>,5|C<3>}	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O){4|C<3>}	102.7785	0.128	2	102.7785	0.016	2	102.7233	0.017	3	102.7170	0.012	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:2:4:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CHHO)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CHHO){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O){4|C<3>}	102.6130	0.000	1	102.6130	0.000	1	102.7233	0.017	3	102.7170	0.012	4	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2O[5])(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5]){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2O[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O){6|C<3>}	102.2130	0.000	1	102.2130	0.000	1	101.9121	0.130	12	101.9121	0.130	12	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2O[5])(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(O[5]C[5]){1|N<3>,5|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2O[5])(C[6a]C[6a]H){1|N<3>,2|H<1>,5|C<3>}	O[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]N){6|C<3>}	101.7213	0.343	6	101.7213	0.118	6	101.9121	0.130	12	101.9121	0.130	12	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2O[5])(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(O[5]C[5]){1|O<1>,5|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2O[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O){6|C<3>}	102.0808	0.314	5	102.0808	0.099	5	101.9121	0.130	12	101.9121	0.130	12	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:3:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:C-4:O[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]CH)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]CH)(O[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O){4|C<3>}	102.9710	0.000	1	102.9710	0.000	1	102.9710	0.000	1	102.9710	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:4:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2Fe)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2Fe)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]H)(C[6a]C[6a]H){1|Fe<10>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]O){1|Fe<10>,2|C<3>,2|C<4>}	103.3290	0.000	1	103.3290	0.000	1	103.3290	0.000	1	103.7290	0.320	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:4:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[6]-4:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2F)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2F)(O[5]C[5])(H){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]O[5]H)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O){1|C<4>,1|F<1>,3|C<3>}	104.1290	0.000	1	104.1290	0.000	1	104.1290	0.000	1	103.7290	0.320	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:4:2:3:	3:3:4:	4:3:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|Br<1>,1|C<3>,1|H<1>,1|O<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	103.1360	0.000	1	103.1360	0.000	1	103.2970	0.052	2	103.2970	0.052	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:4:2:3:	3:3:4:	4:3:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|O<1>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O){2|C<3>}	103.4580	0.000	1	103.4580	0.000	1	103.2970	0.052	2	103.2970	0.052	2	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP2	C[5]	C[5,6a]	O[5]	3:4:2:4:	3:4:3:	4:3:	C[5,6a]-3:C[5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(O[5]C[5])(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]C)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]C)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,2|O<2>}	O[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	102.9360	0.000	1	102.9360	0.000	1	102.9360	0.000	1	102.9360	0.000	1	103.5955	1.863	224	103.2790	1.988	297
474	727	976	5:SP3_SP2_SP3	C[3x5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C[5]-4:	C[3x5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5]C[5]HH)	C[5,6,6a](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[3x5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5,6]C[5,6,6a]C[5,6]C)	C[3x5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5]C[5]HH){1|C<4>,2|C<3>,7|H<1>}	C[5,6,6a](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,4|C<4>,5|H<1>}	O[5,5](C[3x5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5,6]C[5,6,6a]C[5,6]C){2|C<3>,2|C<4>,5|H<1>}	100.1709	0.424	2	100.1709	0.180	2	100.1709	0.180	2	100.1709	0.180	2	100.1709	0.180	2	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6,6]	C[5,6,6a]	O[5,5]	3:4:3:2:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,3x6]-4:C[6,6a]-3:O[5,5]-2:	C[5,5,6,6]-4:C[5,6,6a]-3:C[6a,6a]-3:	C[5,5,6,6]-4:C[5,5,6]-4:	C[5,5,6,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,3x6]C[5,5,6,6]2H)(C[6,6a]C[6,6a,6a]C[6a])(O[5,5]C[5,5,6])	C[5,6,6a](C[5,5,6,6]C[5,5,3x6]C[6,6a]O[5,5])(C[5,6,6a]C[5,5,6]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])	O[5,5](C[5,5,6,6]C[5,5,3x6]C[5,6,6a]C[6,6a])(C[5,5,6]C[5,5,6,6]C[5,6,6a]H)	C[5,5,6,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,3x6]C[5,5,6,6]2H)(C[6,6a]C[6,6a,6a]C[6a])(O[5,5]C[5,5,6]){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6,6]C[5,5,3x6]C[6,6a]O[5,5])(C[5,6,6a]C[5,5,6]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a]){2|C<4>,3|H<1>,6|C<3>}	O[5,5](C[5,5,6,6]C[5,5,3x6]C[5,6,6a]C[6,6a])(C[5,5,6]C[5,5,6,6]C[5,6,6a]H){2|C<4>,2|H<1>,4|C<3>}	99.7847	0.000	1	99.7847	0.000	1	99.7847	0.000	1	99.7847	0.000	1	100.0438	0.134	2	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[4,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6]-3:	C[5,5,6,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6,6]-4:C[5,5,6]-4:	C[5,5,6,6](C[4,5,6,6]C[4,5,6]C[4,6a]C[6])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6]C[6]H)	C[5,6,6a](C[5,5,6,6]C[4,5,6,6]O[5,5]C[6])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6,6]C[4,5,6,6]C[5,6,6a]C[6])(C[5,5,6]C[5,6,6a]C[4,5,6]H)	C[5,5,6,6](C[4,5,6,6]C[4,5,6]C[4,6a]C[6])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6]C[6]H){5|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6,6]C[4,5,6,6]O[5,5]C[6])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6,6]C[4,5,6,6]C[5,6,6a]C[6])(C[5,5,6]C[5,6,6a]C[4,5,6]H){2|H<1>,6|C<3>}	100.3030	0.000	1	100.3030	0.000	1	100.3030	0.000	1	100.3030	0.000	1	100.0438	0.134	2	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:1:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){1|C<4>,1|H<1>,2|C<3>}	99.4033	0.000	1	99.4926	0.012	3	99.5933	0.073	5	99.5933	0.073	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:1:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){2|H<1>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){2|C<3>,2|H<1>}	99.5373	0.109	2	99.4926	0.012	3	99.5933	0.073	5	99.5933	0.073	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:1:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{2|C<3>,2|H<1>}	99.7442	0.438	2	99.7442	0.192	2	99.5933	0.073	5	99.5933	0.073	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-3:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CC[6a]O)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CC[6a]O){2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){2|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){2|C<3>,2|H<1>}	99.7225	0.000	1	99.7225	0.000	1	99.2775	0.396	2	99.2775	0.396	2	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-3:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CN[5]O)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CN[5]O){2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){2|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){2|C<3>,2|H<1>}	98.8325	0.000	1	98.8325	0.000	1	99.2775	0.396	2	99.2775	0.396	2	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	4:3:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){1|P<4>,3|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{1|P<4>,8|C<3>}	100.4313	0.189	3	100.1470	0.183	7	100.1274	0.160	8	100.1274	0.160	8	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	4:3:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){1|S<4>,3|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{1|C<4>,1|S<4>,6|C<3>}	99.3969	0.000	1	100.1470	0.183	7	100.1274	0.160	8	100.1274	0.160	8	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	4:3:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{8|C<3>}	99.9509	0.246	2	100.1470	0.183	7	100.1274	0.160	8	100.1274	0.160	8	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	4:3:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{1|H<1>,8|C<3>}	100.4360	0.000	1	100.1470	0.183	7	100.1274	0.160	8	100.1274	0.160	8	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:3:	4:3:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]S)(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]S)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|S<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{1|C<4>,1|S<4>,6|C<3>}	99.9907	0.000	1	99.9907	0.000	1	100.1274	0.160	8	100.1274	0.160	8	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:4:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCCH)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2{2|H<1>,3|C<3>}	98.2405	0.000	1	98.2405	0.000	1	99.1578	0.390	6	99.1578	0.390	6	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:4:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2{4|C<3>}	99.2989	0.000	1	99.0410	0.133	2	99.1578	0.390	6	99.1578	0.390	6	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:4:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2{1|H<1>,3|C<3>}	98.7831	0.000	1	99.0410	0.133	2	99.1578	0.390	6	99.1578	0.390	6	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:4:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHHN)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHHN){1|C<4>,1|H<1>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2{4|C<3>}	100.0700	0.000	1	100.0700	0.000	1	99.1578	0.390	6	99.1578	0.390	6	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:4:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHHO)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHHO){2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){1|C<4>,1|H<1>,2|C<3>}	99.4839	0.000	1	99.4839	0.000	1	99.1578	0.390	6	99.1578	0.390	6	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:2:3:4:	3:4:3:	4:4:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2{1|H<1>,3|C<3>}	99.0702	0.000	1	99.0702	0.000	1	99.1578	0.390	6	99.1578	0.390	6	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:1:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6]-3:O[5,5]-2:H-1:	C[5,6,6a]-3:C[6a,6a]-3:C[5,5,6]-4:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6]C[5,6]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a,6a])(C[6a,6a]C[5,6a,6a]C[6a])(C[5,5,6]C[5,6]O[5,5]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6]C[5,6]C[6a])(O[5,5]C[5,5,6])(H){1|H<1>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a,6a])(C[6a,6a]C[5,6a,6a]C[6a])(C[5,5,6]C[5,6]O[5,5]H){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{4|C<3>}	100.8210	0.489	4	100.8210	0.239	4	100.8210	0.239	4	100.8210	0.239	4	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a,6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a,6a])(C[5,5,6]C[5,6,6a]O[5,5]H)(C[6a,6a]C[5,6a,6a]C[6a])	O[5,5](C[5,5,6]C[5,6,6a]2H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){2|H<1>,5|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a,6a])(C[5,5,6]C[5,6,6a]O[5,5]H)(C[6a,6a]C[5,6a,6a]C[6a]){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2H)2{4|C<3>}	101.0640	0.344	2	101.0640	0.118	2	101.0640	0.118	2	101.0640	0.118	2	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6])(O[5,5]C[5,5,6])(H){1|C<4>,3|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{2|C<3>,2|C<4>}	99.7661	0.536	2	99.7661	0.287	2	99.7661	0.287	2	99.5782	0.570	4	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[5,6,6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){2|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[5,6,6a]H){1|C<4>,2|H<1>,3|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2H)2{4|C<3>}	99.3903	1.132	2	99.3903	1.282	2	99.3903	1.282	2	99.5782	0.570	4	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<2>,2|C<4>,4|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2{1|C<2>,1|C<4>,7|C<3>}	99.8173	0.253	3	99.8173	0.064	3	99.8173	0.064	3	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[5,6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a,6a])(C[5,6a]C[5,6a]C[5])	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,3|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a,6a])(C[5,6a]C[5,6a]C[5]){1|N<3>,2|H<1>,8|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	98.7856	0.391	3	98.7856	0.153	3	98.7856	0.153	3	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a,6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[5,6a])(C[6a,6a]C[6a,6a]C[6a]){1|C<4>,1|H<1>,8|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	99.3442	0.107	3	99.3442	0.011	3	99.3442	0.011	3	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,3|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	99.4512	0.192	2	99.4512	0.037	2	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	99.0661	0.836	5	99.0661	0.699	5	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a,6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2){4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a,6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	97.7537	0.088	2	97.7537	0.008	2	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|O<2>,3|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	98.9154	0.000	1	99.1740	0.109	5	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2){4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	99.5782	0.000	1	99.1740	0.109	5	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2){4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	99.1254	0.315	3	99.1740	0.109	5	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|O<2>,3|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O){2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	99.1037	0.000	1	99.1037	0.000	1	98.9809	0.498	15	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[6a,6a]-3:C[5,6,6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[6a,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,5,6]C[6a])	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[6a,6a]C[5,6,6a]C[6a,6a])(C[5,6,6a]C[5,5,6]C[6a]){1|C<4>,1|H<1>,8|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]2C[6a])2{8|C<3>}	98.3178	0.208	2	98.3178	0.043	2	98.3178	0.043	2	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]C[6a])	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2){2|C<4>,3|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]C[6a]){2|C<4>,7|C<3>}	100.9410	0.000	1	100.9410	0.000	1	100.9410	0.000	1	99.1160	0.550	27	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:3:4:2:	4:3:3:	4:4:	C[5,6,6a]-3:C[6a]-3:C[5,6]-4:O[5,5]-2:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]C)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6]){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]C){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H){1|C<4>,2|H<1>,5|C<3>}	101.3790	0.000	1	101.3790	0.000	1	101.3790	0.000	1	101.3790	0.000	1	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a,6a])(C[5,5,6]C[5,5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a,6a])(C[5,5,6]C[5,5,6]O[5,5]H)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2{2|H<1>,4|C<3>}	100.9540	0.066	2	100.9540	0.004	2	100.9540	0.004	2	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]C)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]C){1|Br<1>,1|C<2>,1|C<3>,2|C<4>,2|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|C<2>,2|C<3>,3|H<1>}	102.1120	0.000	1	102.1120	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){3|C<3>,3|H<1>}	101.8010	0.000	1	101.8010	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){2|C<3>,4|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|C<4>,2|C<3>,3|H<1>}	100.8500	0.008	2	100.8500	0.000	2	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){1|O<2>,2|H<1>,3|C<3>}	101.5160	0.000	1	101.5160	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]O){2|C<4>,2|H<1>,3|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H){1|C<4>,2|H<1>,5|C<3>}	102.4250	0.000	1	102.4250	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[3]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[3]H)(O[5,5]C[5,5,6])(H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]O){2|C<3>,2|H<1>,3|C<4>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H){1|C<4>,2|H<1>,5|C<3>}	102.0020	0.000	1	102.0020	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[6a]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[6a]H)(O[5,5]C[5,5,6])(H){1|Si<4>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|Si<4>,2|H<1>,3|C<3>}	101.2265	0.200	2	101.2265	0.040	2	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6,6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|P<3>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6,6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|P<3>,2|C<3>,3|H<1>}	101.1200	0.000	1	101.1200	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]C)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]C){1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|C<2>,2|C<3>,3|H<1>}	100.7070	0.000	1	100.7070	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){3|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<4>,1|F<1>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){2|C<3>,4|H<1>}	101.0390	0.000	1	101.0390	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,5|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|C<4>,2|C<3>,3|H<1>}	100.9490	0.037	2	101.0704	0.083	5	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|P<3>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,5|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|P<3>,2|C<3>,3|H<1>}	101.3195	0.337	2	101.0704	0.083	5	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|S<2>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|S<2>,2|C<3>,3|H<1>}	100.8150	0.000	1	101.0704	0.083	5	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HP)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6,6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HP)(O[5,5]C[5,5,6])(H){2|C<3>,4|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6,6a]H){1|C<3>,1|C<4>,1|O<2>,1|P<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|P<3>,2|C<3>,3|H<1>}	101.1980	0.000	1	101.1980	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HP)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HP)(O[5,5]C[5,5,6])(H){2|C<3>,4|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|P<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|P<3>,2|C<3>,3|H<1>}	101.3640	0.597	2	101.3640	0.356	2	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HS)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HS)(O[5,5]C[5,5,6])(H){2|C<3>,4|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,1|S<2>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|S<2>,2|C<3>,3|H<1>}	101.2670	0.000	1	101.2670	0.000	1	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]SiH)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]SiH)(O[5,5]C[5,5,6])(H){3|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[6a]H){1|Si<4>,1|C<3>,1|C<4>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2{1|Si<4>,2|H<1>,3|C<3>}	101.5100	0.144	2	101.5100	0.021	2	101.3235	0.213	23	101.2939	0.206	25	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(H){3|C<3>,3|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2{2|H<1>,3|C<3>}	100.9280	0.068	2	100.9280	0.005	2	100.7644	0.112	5	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H){1|C<4>,2|C<3>,2|H<1>}	100.2430	0.000	1	100.2430	0.000	1	100.7644	0.112	5	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]N[3]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]N[3]H)(O[5,5]C[5,5,6])(H){1|O<2>,1|S<4>,2|C<3>,2|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2{1|N<3>,2|C<3>,2|H<1>}	100.8615	0.312	2	100.8615	0.097	2	100.7644	0.112	5	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a,6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a,6a]C[6a,6a]C[6a])	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a,6a]C[6a,6a]C[6a]){1|C<4>,4|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2{2|H<1>,4|C<3>}	101.1470	0.079	2	101.1470	0.006	2	101.1470	0.006	2	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H){1|N<3>,1|O<2>,3|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	101.1260	0.000	1	101.1260	0.000	1	101.5025	0.346	4	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>,2|O<2>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H){1|O<2>,2|H<1>,3|C<3>}	101.4490	0.000	1	101.4490	0.000	1	101.5025	0.346	4	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	101.0850	0.000	1	101.7175	0.800	2	101.5025	0.346	4	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	102.3500	0.000	1	101.7175	0.800	2	101.5025	0.346	4	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[5,6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(H){1|O<1>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[5,6a]H){2|C<3>,2|C<4>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{2|H<1>,4|C<3>}	102.3220	0.000	1	102.3220	0.000	1	101.6022	0.220	6	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	100.9850	0.000	1	101.2520	0.143	2	101.6022	0.220	6	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(H){1|N<3>,3|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	101.5190	0.000	1	101.2520	0.143	2	101.6022	0.220	6	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]N[6]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]N[6]H)(O[5,5]C[5,5,6])(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	101.4170	0.031	2	101.5957	0.096	3	101.6022	0.220	6	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]N[6]H)(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]N[6]H)(O[5,5]C[5,5,6])(H){4|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{1|N<3>,2|H<1>,3|C<3>}	101.9530	0.000	1	101.5957	0.096	3	101.6022	0.220	6	101.2788	0.298	17	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:S-2:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(SC[6a])	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]S)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]S)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(SC[6a]){2|H<1>,4|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]S)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]S){3|H<1>,5|C<3>}	101.3160	0.000	1	101.3160	0.000	1	101.3160	0.000	1	101.3160	0.000	1	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-3:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CNO)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]F)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CNO){1|F<1>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]F){1|C<3>,1|C<4>,5|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){2|C<3>,4|H<1>}	100.7480	0.000	1	100.7480	0.000	1	100.7480	0.000	1	100.7480	0.000	1	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|S<4>,5|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<4>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2{1|H<1>,2|C<4>,6|C<3>}	99.7178	0.000	1	99.7178	0.000	1	99.8742	0.044	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]Cl)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]Cl)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|O<2>,5|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2{1|Cl<1>,1|C<4>,1|H<1>,6|C<3>}	100.1510	0.000	1	100.0950	0.006	2	99.8742	0.044	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]Cl)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]Cl)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|S<2>,5|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2{1|Cl<1>,1|C<4>,1|H<1>,6|C<3>}	100.0390	0.000	1	100.0950	0.006	2	99.8742	0.044	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|S<4>,4|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2{1|H<1>,2|C<4>,6|C<3>}	99.5772	0.000	1	99.7791	0.032	3	99.8742	0.044	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|Cl<1>,1|O<2>,4|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2{1|Cl<1>,1|C<4>,1|H<1>,6|C<3>}	99.8370	0.000	1	99.7791	0.032	3	99.8742	0.044	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|Cl<1>,1|S<2>,4|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C[6a])2{1|Cl<1>,1|C<4>,1|H<1>,6|C<3>}	99.9231	0.000	1	99.7791	0.032	3	99.8742	0.044	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CCC)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CCC){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)2{2|H<1>,4|C<3>}	100.9670	0.000	1	100.9670	0.000	1	100.9670	0.000	1	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C[6a])2{2|H<1>,8|C<3>}	100.7898	0.287	6	100.7898	0.083	6	100.7898	0.083	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2{1|C<2>,1|C<4>,7|C<3>}	100.6737	0.606	3	100.6737	0.367	3	100.7530	0.286	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<1>,4|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2{1|C<4>,2|H<1>,7|C<3>}	100.9875	0.716	2	100.9875	0.513	2	100.7530	0.286	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6]C[6]2)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]C[6a])	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6]C[6]2)(O[5,5]C[5,5,6])(C[6a]C[6a]2){2|C<4>,6|C<3>,7|H<1>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]C[6a]){2|C<4>,7|C<3>}	100.5220	0.000	1	100.5220	0.000	1	100.7530	0.286	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){3|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{1|H<1>,8|C<3>}	99.9199	0.000	1	99.9199	0.000	1	100.4403	0.251	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]N[6a]Cl)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]S)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|Cl<1>,1|N<2>,1|S<2>,3|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]N[6a]Cl){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]S){3|H<1>,5|C<3>}	100.2100	0.000	1	100.2100	0.000	1	100.4403	0.251	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[6a]P[6])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[6a]P[6])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|O<1>,2|O<2>,3|H<1>,8|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|P<4>,2|H<1>,6|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])2{1|P<4>,8|C<3>}	100.4793	0.512	3	100.4793	0.262	3	100.4403	0.251	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]P[5,6]HH)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]P[5,6]C[6a])	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]P[5,6]HH)(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|Cl<1>,1|W<6>,3|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|P<4>,4|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]P[5,6]C[6a]){1|Cl<1>,1|W<6>,2|H<1>,6|C<3>}	101.0740	0.000	1	101.0740	0.000	1	100.4403	0.251	6	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:3:	4:3:3:	4:4:	C[5,6,6a]-3:P[5,6]-4:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(P[5,6]C[5,6]ClW)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]O[5,5]P[5,6]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]P[5,6]C[6a])	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(P[5,6]C[5,6]ClW)(O[5,5]C[5,5,6])(C[6a]C[6a]2){5|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6]O[5,5]P[5,6]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|W<6>,2|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]P[5,6]C[6a]){1|Cl<1>,1|W<6>,2|H<1>,6|C<3>}	101.9390	0.000	1	101.9390	0.000	1	101.9390	0.000	1	100.5404	0.353	26	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[3x5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(CHHN)	C[5,6,6a](C[5,6,6a]C[3x5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[3x5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5,6]C[5,6,6a]C[5,6]C)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(CHHN){2|C<3>,2|C<4>,2|H<1>}	C[5,6,6a](C[5,6,6a]C[3x5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O[5,5](C[3x5,6]C[5,6,6a]C[5,5,6]C[5])(C[5,5,6]C[5,6,6a]C[5,6]C){2|C<3>,2|C<4>,5|H<1>}	100.7740	0.590	2	100.7740	0.348	2	100.7740	0.348	2	100.2919	1.168	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)2{2|H<1>,3|C<3>}	98.4824	0.000	1	98.4824	0.000	1	99.9705	1.775	3	100.2919	1.168	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO){3|C<3>,3|H<1>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,5|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){3|C<3>,3|H<1>}	101.0530	0.000	1	101.0530	0.000	1	99.9705	1.775	3	100.2919	1.168	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3)	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3){1|O<2>,2|H<1>,3|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6]C[6a])(C[5,5,6]C[5,6]O[5,5]C)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H){1|O<2>,2|H<1>,3|C<3>}	100.3760	0.000	1	100.3760	0.000	1	99.9705	1.775	3	100.2919	1.168	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	4:3:3:	4:4:	C[5,6,6a]-3:C[3,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(CH3)	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(O[5,5]C[5,5,6])(CH3){1|O<2>,2|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H){1|C<4>,2|C<3>,2|H<1>}	99.9067	0.000	1	99.9067	0.000	1	99.9067	0.000	1	100.7017	0.270	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CH3)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)2{2|H<1>,4|C<3>}	101.3570	0.000	1	101.3570	0.000	1	101.0990	0.133	2	100.7017	0.270	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(CH3)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(CH3){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]O){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H){1|O<2>,2|H<1>,3|C<3>}	100.8410	0.000	1	100.8410	0.000	1	101.0990	0.133	2	100.7017	0.270	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:2:4:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:Si-4:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(SiC3)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]Si)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]Si)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(SiC3){1|Si<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]Si)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|Si<4>,1|C<4>,2|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]Si)2{2|H<1>,4|C<3>}	100.7020	0.016	2	100.7020	0.000	2	100.7020	0.000	2	100.7017	0.270	5	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	3:4:3:2:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:C[6a]-3:O[5,5]-2:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[3]H)(C[6a]C[6,6a]C[6a])(O[5,5]C[5,5,6])	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]C)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]C[3]H)(C[6a]C[6,6a]C[6a])(O[5,5]C[5,5,6]){2|C<4>,2|O<2>,4|H<1>,5|C<3>}	C[5,6,6a](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]C){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6]C[6a])(C[5,5,6]C[5,6,6a]C[5,6]H){1|C<4>,2|H<1>,5|C<3>}	102.1210	0.000	1	102.1210	0.000	1	102.1210	0.000	1	102.1210	0.000	1	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	3:4:3:	4:4:	C[4,5,6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6,6]-4:C[5,5,6]-4:	C[5,5,6](C[4,5,6]C[4,5,6,6]C[4,6a]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6,6]C[6a])(C[5,5,6]C[4,5,6]O[5,5]H)(C[6a]C[6a]H)	O[5,5](C[5,5,6,6]C[4,5,6,6]C[5,6,6a]C[6])(C[5,5,6]C[5,6,6a]C[4,5,6]H)	C[5,5,6](C[4,5,6]C[4,5,6,6]C[4,6a]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6,6])(H){1|H<1>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6,6]C[6a])(C[5,5,6]C[4,5,6]O[5,5]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5,5](C[5,5,6,6]C[4,5,6,6]C[5,6,6a]C[6])(C[5,5,6]C[5,6,6a]C[4,5,6]H){2|H<1>,6|C<3>}	100.6940	0.000	1	100.6940	0.000	1	100.6940	0.000	1	100.9410	0.122	2	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	3:4:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a,6a]-3:	C[5,5,6,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a,6a])(O[5,5]C[5,5,6,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6,6]C[6a,6a])(C[5,5,6]C[5,5,6,6]O[5,5]H)(C[6a,6a]C[6a,6a]C[6a])	O[5,5](C[5,5,6,6]C[5,5,3x6]C[5,6,6a]C[6,6a])(C[5,5,6]C[5,5,6,6]C[5,6,6a]H)	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a,6a])(O[5,5]C[5,5,6,6])(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6,6]C[6a,6a])(C[5,5,6]C[5,5,6,6]O[5,5]H)(C[6a,6a]C[6a,6a]C[6a]){2|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6,6]C[5,5,3x6]C[5,6,6a]C[6,6a])(C[5,5,6]C[5,5,6,6]C[5,6,6a]H){2|C<4>,2|H<1>,4|C<3>}	101.1880	0.000	1	101.1880	0.000	1	101.1880	0.000	1	100.9410	0.122	2	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	4:3:3:	4:4:	C[5,5,3x6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]2)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,3x6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,5,3x6]C[5,6,6a]H)2	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]2)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){2|H<1>,8|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,3x6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O[5,5](C[5,5,6]C[5,5,3x6]C[5,6,6a]H)2{6|C<3>}	102.4315	0.405	2	102.4315	0.164	2	102.4315	0.164	2	101.3271	0.592	15	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	4:3:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]H)2	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]H)2{2|C<3>,2|C<4>,2|H<1>}	100.8923	0.425	7	100.8923	0.181	7	101.1647	0.416	11	101.3271	0.592	15	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	4:3:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]O[6a])(C[6a]C[6a,6a]O)	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C)(C[5,5,6]C[5,5,6,6]C[5,6,6a]H)	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]O[6a])(C[6a]C[6a,6a]O){1|H<1>,2|C<3>,3|C<4>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C)(C[5,5,6]C[5,5,6,6]C[5,6,6a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	101.6415	0.742	4	101.6415	0.550	4	101.1647	0.416	11	101.3271	0.592	15	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	4:3:3:	4:4:	C[5,5,6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[5,6,6a](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	100.3610	0.000	1	100.3610	0.000	1	100.3610	0.000	1	101.3271	0.592	15	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:1:	4:3:3:	4:4:	C[5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:H-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6]C[5,6,6]C[6,6a]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6,6a]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(H){1|N<3>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{1|N<3>,2|H<1>,3|C<3>}	101.8700	0.000	1	101.8700	0.000	1	101.8700	0.000	1	101.3271	0.592	15	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[3,3x5,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]2)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[3,3x5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[3,3x5,6]C[5,6,6a]C[6a])2	C[5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]2)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){4|C<4>,5|C<3>,5|H<1>}	C[5,6,6a](C[5,5,6]C[3,3x5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<4>,4|C<3>}	O[5,5](C[5,5,6]C[3,3x5,6]C[5,6,6a]C[6a])2{4|C<4>,6|C<3>}	99.8298	0.134	2	99.8298	0.018	2	99.8298	0.018	2	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[4,5,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[4,5,6]C[4,5,6]C[4,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[4,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]C[6a])2	C[5,5,6](C[4,5,6]C[4,5,6]C[4,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[4,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]C[6a])2{2|H<1>,8|C<3>}	100.4415	0.189	6	100.4415	0.036	6	100.4233	0.085	10	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[4,5,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[4,5,6]C[4,5,6]C[4,6a]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[4,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]C[6a])2	C[5,5,6](C[4,5,6]C[4,5,6]C[4,6a]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[4,5,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]C[6a])2{2|H<1>,8|C<3>}	100.3960	0.441	4	100.3960	0.195	4	100.4233	0.085	10	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2{1|H<1>,2|C<4>,7|C<3>}	100.2330	0.310	2	100.2330	0.096	2	100.0386	0.103	16	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,8|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2{1|H<1>,2|C<4>,7|C<3>}	99.9425	0.303	2	100.0108	0.105	14	100.0386	0.103	16	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2{2|C<4>,2|H<1>,6|C<3>}	100.0662	0.139	4	100.0108	0.105	14	100.0386	0.103	16	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,5|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C[6a])2{2|C<4>,2|H<1>,6|C<3>}	100.0002	0.413	8	100.0108	0.105	14	100.0386	0.103	16	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6]C[5,6,6]C[3,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2	C[5,5,6](C[5,6,6]C[5,6,6]C[3,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2{1|C<4>,2|H<1>,7|C<3>}	100.4570	0.000	1	100.4570	0.000	1	100.5460	0.016	2	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,6,6]C[5,6,6]C[4,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2	C[5,5,6](C[5,6,6]C[5,6,6]C[4,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|H<1>,7|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])2{1|C<4>,2|H<1>,7|C<3>}	100.6350	0.000	1	100.6350	0.000	1	100.5460	0.016	2	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:P[5,5,6]-4:	C[5,5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]P[5,5,6])(C[6a]C[6a]2)	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]P[5,5,6]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])(P[5,5,6]C[5,6,6a]C[5,6,6]Mo)	C[5,5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]P[5,5,6])(C[6a]C[6a]2){1|Mo<6>,1|C<4>,4|H<1>,6|C<3>}	C[5,6,6a](C[5,5,6]C[5,6,6]O[5,5]C[6a])(C[5,6,6a]P[5,5,6]C[6a])(C[6a]C[6a]H){1|Mo<6>,1|C<4>,3|H<1>,4|C<3>}	O[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]C[6a])(P[5,5,6]C[5,6,6a]C[5,6,6]Mo){2|H<1>,6|C<3>}	103.5760	0.000	1	103.5760	0.000	1	103.5760	0.000	1	100.2961	0.496	31	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,5]	4:3:2:4:	4:3:2:	4:4:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6,6a]-3:O[6a]-2:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C)(C[5,6,6a]C[5,6,6a]O[6a])(O[5,5]C[5,5,6])(CH3)	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(O[6a]C[6a,6a])	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C)(C[5,5,6]C[5,5,6,6]C[5,6,6a]H)	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C)(C[5,6,6a]C[5,6,6a]O[6a])(O[5,5]C[5,5,6])(CH3){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(O[6a]C[6a,6a]){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O[5,5](C[5,5,6]C[5,5,6,6]C[5,6,6a]C)(C[5,5,6]C[5,5,6,6]C[5,6,6a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	97.6648	0.863	4	97.6648	0.745	4	97.6648	0.745	4	97.6648	0.745	4	100.3783	1.139	192	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5,6]	C[5,6a]	O[5,6]	3:4:2:3:	4:3:3:	4:4:	C[5,6a]-3:C[5,6]-4:O[5,6]-2:C[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(O[5,6]C[5,6])(C[5]C[5]C)	C[5,6a](C[5,5,6]C[5,6]O[5,6]C[5])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6a]C[6]H)	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(O[5,6]C[5,6])(C[5]C[5]C){1|Cl<1>,1|C<4>,2|C<3>,7|H<1>}	C[5,6a](C[5,5,6]C[5,6]O[5,6]C[5])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){2|C<3>,4|C<4>,4|H<1>}	O[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6a]C[6]H){1|H<1>,3|C<4>,5|C<3>}	102.2250	0.000	1	102.2250	0.000	1	102.2250	0.000	1	102.2250	0.000	1	102.2250	0.000	1	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{2|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	105.1757	2.616	4	105.1757	6.845	4	104.4157	2.428	12	104.4157	2.428	12	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{1|C<4>,2|P<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	103.1600	0.000	1	103.9680	0.409	7	104.4157	2.428	12	104.4157	2.428	12	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{2|C<4>,2|H<1>,2|P<3>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	104.1027	0.582	6	103.9680	0.409	7	104.4157	2.428	12	104.4157	2.428	12	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{1|C<4>,2|P<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]P){1|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]HH){1|C<4>,4|C<3>}	104.5090	0.000	1	104.5090	0.000	1	104.4157	2.428	12	104.4157	2.428	12	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]C)(O[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]C)(O[5]C[5]){1|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH){1|C<4>,5|C<3>}	102.7800	0.000	1	102.7800	0.000	1	102.7800	0.000	1	102.7800	0.000	1	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:2:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5,6])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O[5]C[5,6])(O[5]C[5]){1|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]O[5]2)(C[6a]C[6a]H){1|C<3>,3|C<4>,5|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]CH){2|C<3>,2|C<4>,2|H<1>}	105.6780	0.000	1	105.6780	0.000	1	105.6780	0.000	1	105.6780	0.000	1	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]CH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(O[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]CH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	104.6260	0.000	1	104.6260	0.000	1	104.2480	0.139	8	104.2480	0.139	8	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)(O[5]C[5]){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|O<1>,2|O<2>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	104.1940	0.367	7	104.1940	0.135	7	104.2480	0.139	8	104.2480	0.139	8	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CC)(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CC)(O[5]C[5]){1|S<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]2O[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	103.9590	1.157	2	103.9590	1.338	2	103.9590	1.338	2	103.9590	1.338	2	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,5]	C[5,6a]	O[5]	3:4:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6]-4:C[5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6a]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5]){2|C<3>,2|C<4>,8|H<1>}	C[5,6a](C[5,5]C[5,6]C[5]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,1|N<3>,4|H<1>,5|C<4>}	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6a]HH){2|C<3>,2|H<1>,4|C<4>}	102.2120	0.000	1	102.2120	0.000	1	102.2120	0.000	1	102.2120	0.000	1	104.2224	1.577	25	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O[5]	3:4:2:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[6]-4:O[5]-2:O-2:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(O[5]C[5])(OC)	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]O)	O[5](C[5,6]C[5,6,6a]C[6]O)(C[5]C[5,6a]C[6a]H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(O[5]C[5])(OC){2|C<4>,2|H<1>,3|C<3>}	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[6]O[5]O){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	O[5](C[5,6]C[5,6,6a]C[6]O)(C[5]C[5,6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	101.9730	0.000	1	101.9730	0.000	1	101.9730	0.000	1	101.9730	0.000	1	102.2965	0.209	2	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6,6a]-3:C[6]-4:C[6a]-3:O[5]-2:	C[5,6]-4:C[6,6a]-3:C[5,6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)(O[5]C[5])	C[5,6,6a](C[5,6]C[6a]C[6]O[5])(C[6,6a]C[6,6a]C[6a])(C[5,6a]C[6a]C[5])	O[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]HH)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)(O[5]C[5]){4|H<1>,8|C<3>}	C[5,6,6a](C[5,6]C[6a]C[6]O[5])(C[6,6a]C[6,6a]C[6a])(C[5,6a]C[6a]C[5]){5|H<1>,6|C<3>}	O[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]HH){1|H<1>,6|C<3>}	102.6200	0.000	1	102.6200	0.000	1	102.6200	0.000	1	102.6200	0.000	1	102.2965	0.209	2	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:2:1:	3:4:3:	4:4:	C[5,6a]-3:O[5,6]-2:O[6]-2:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(O[6]C[6,6a])(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]O[6]H)(C[6a]C[6a]O)	O[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,6]C[5,6a]O[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(O[6]C[6,6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]O[6]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	O[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,6]C[5,6a]O[6]H){4|C<3>}	103.4645	0.189	2	103.4645	0.036	2	103.4645	0.036	2	103.4645	0.036	2	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:3:4:	3:4:3:	4:4:	C[5,6a]-3:O[5,6]-2:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]H)(CH3)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]C)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]H)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	O[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]H){3|C<3>,3|H<1>}	100.8680	0.000	1	100.8680	0.000	1	100.8680	0.000	1	100.8680	0.000	1	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:4:1:	3:4:3:	4:3:	C[5,6a]-3:O[5,6]-2:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:N[5,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]N[5,6])(C[6]C[6]CC)(H)	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]H)(N[5,6]C[5,6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]N[5,6])(C[6]C[6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<4>,3|C<3>}	O[5,6](C[5,6]C[5,6a]C[6]H)(N[5,6]C[5,6a]C[6]){1|C<4>,1|H<1>,5|C<3>}	101.6600	0.000	1	101.6970	0.172	5	101.6970	0.172	5	101.6970	0.172	5	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:4:1:	3:4:3:	4:3:	C[5,6a]-3:O[5,6]-2:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:N[5,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]N[5,6])(C[6]C[6]CC)(H)	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]H)(N[5,6]C[5,6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]N[5,6])(C[6]C[6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5,6](C[5,6]C[5,6a]C[6]H)(N[5,6]C[5,6a]C[6]){1|C<4>,1|H<1>,5|C<3>}	101.7062	0.478	4	101.6970	0.172	5	101.6970	0.172	5	101.6970	0.172	5	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5,6a]-3:O[5,6]-2:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,5,6])(C[6]C[6]CC)(H)	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6a]C[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,5,6])(C[6]C[6]CC)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,4|C<3>}	O[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6a]C[6]H){1|H<1>,3|C<4>,5|C<3>}	102.8500	0.000	1	102.8500	0.000	1	102.8500	0.000	1	102.6304	0.356	5	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5,6a]-3:O[5,6]-2:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]BrH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]BrH)(H){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	O[5,6](C[5,6]C[5,6a]C[6]H)2{2|Br<1>,2|H<1>,3|C<3>}	103.0515	0.551	2	103.0515	0.303	2	102.5755	0.455	4	102.6304	0.356	5	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5,6a]-3:O[5,6]-2:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]HH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]HH)(H){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	O[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]H){3|C<3>,3|H<1>}	101.8210	0.000	1	101.8210	0.000	1	102.5755	0.455	4	102.6304	0.356	5	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5,6a]-3:O[5,6]-2:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]HH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6]C[6]HH)(H){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	O[5,6](C[5,6]C[5,6a]C[6]H)2{3|H<1>,4|C<3>}	102.3780	0.000	1	102.3780	0.000	1	102.5755	0.455	4	102.6304	0.356	5	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:2:1:	4:3:3:	4:4:	C[5,6a]-3:C[6,6]-3:O[5,6]-2:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6a]C[6,6])(O[5,6]C[5,6])(H)	C[5,6a](C[5,6]C[6,6]O[5,6]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6,6]H)(C[5,6]C[5,6a]C[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6a]C[6,6])(O[5,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[6,6]O[5,6]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O[5,6](C[5,6]C[5,6a]C[6,6]H)(C[5,6]C[5,6a]C[6]H){2|H<1>,4|C<3>}	102.5410	0.000	1	102.5410	0.000	1	102.5410	0.000	1	102.3327	0.037	3	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:2:1:	4:3:3:	4:4:	C[5,6a]-3:C[6,6a]-3:O[5,6]-2:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]2)(O[5,6]C[5,6])(H)	C[5,6a](C[5,6]C[6,6a]O[5,6]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,6]C[5,6a]O[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]2)(O[5,6]C[5,6])(H){1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[6,6a]O[5,6]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){2|H<1>,2|O<2>,3|C<3>}	O[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,6]C[5,6a]O[6]H){4|C<3>}	102.2285	0.097	2	102.2285	0.009	2	102.2285	0.009	2	102.3327	0.037	3	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[5a]-3:O[5,6]-2:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5,6]C[5,6])(O[6]C[6,6a])	C[5,6a](C[5,6]O[5,6]C[5a]O[6])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[5a]O[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(O[5,6]C[5,6])(O[6]C[6,6a]){1|H<1>,1|O<2>,7|C<3>}	C[5,6a](C[5,6]O[5,6]C[5a]O[6])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,5|C<3>}	O[5,6](C[5,6]C[5,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[5a]O[6]){2|N<2>,6|C<3>}	103.6560	0.000	1	103.6560	0.000	1	103.6560	0.000	1	103.6560	0.000	1	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:2:3:	4:3:3:	4:4:	C[5,6a]-3:C[5a,6]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6a](C[5,6]C[5a,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5,6a](C[5,6]C[5a,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,6|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6a]C[6]){1|H<1>,9|C<3>}	101.4470	0.157	2	101.4470	0.025	2	101.4470	0.025	2	101.2320	0.084	4	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:2:3:	4:3:3:	4:4:	C[5a,6]-3:C[5,6a]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6a](C[5,6]C[5a,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a])	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5,6a](C[5,6]C[5a,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,6|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a]){1|C<4>,1|H<1>,8|C<3>}	101.1610	0.000	1	101.0170	0.041	2	101.0170	0.041	2	101.2320	0.084	4	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:2:3:	4:3:3:	4:4:	C[5a,6]-3:C[5,6a]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6a](C[5,6]C[5a,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a])	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5,6a](C[5,6]C[5a,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,6|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a]){1|H<1>,1|O<2>,8|C<3>}	100.8730	0.000	1	101.0170	0.041	2	101.0170	0.041	2	101.2320	0.084	4	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[6,6a]-3:C[6a]-3:O[5,6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]N[6a])(O[5,6]C[5,6])	C[5,6a](C[5,6]C[6,6a]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[5a]O[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]N[6a])(O[5,6]C[5,6]){1|O<2>,3|H<1>,7|C<3>}	C[5,6a](C[5,6]C[6,6a]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|H<1>,5|C<3>}	O[5,6](C[5,6]C[5,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[5a]O[6]){2|N<2>,6|C<3>}	101.9530	0.000	1	101.9530	0.000	1	101.9530	0.000	1	101.9530	0.000	1	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6]-4:O[5,6]-2:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]HH)(O[5,6]C[5,6])(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6,6]H)(C[5,6]C[5,6a]C[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]HH)(O[5,6]C[5,6])(H){1|N<3>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){3|C<3>,5|H<1>}	O[5,6](C[5,6]C[5,6a]C[6,6]H)(C[5,6]C[5,6a]C[6]H){2|H<1>,4|C<3>}	102.2830	0.000	1	102.2830	0.000	1	102.3435	0.007	2	102.3435	0.007	2	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6]-4:O[5,6]-2:H-1:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(O[5,6]C[5,6])(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[6]H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(O[5,6]C[5,6])(H){1|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]O[5,6]C[6]H)(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	O[5,6](C[5,6]C[5,6a]C[6]H)2{3|H<1>,4|C<3>}	102.4040	0.000	1	102.4040	0.000	1	102.3435	0.007	2	102.3435	0.007	2	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,6]-4:O[5,6]-2:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:N[5,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H)	C[5,6a](C[5,6]C[5,6]O[5,6]H)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5,6]C[5,6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]O[5,6]H)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	O[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5,6]C[5,6a]C[6]){3|C<3>,4|C<4>}	101.0035	0.723	2	100.8980	0.295	3	100.8980	0.295	3	100.8980	0.295	3	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,6]-4:O[5,6]-2:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:N[5,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H)	C[5,6a](C[5,6]C[5,6]O[5,6]H)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5,6]C[5,6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]O[5,6]H)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|H<1>,4|C<4>}	O[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5,6]C[5,6a]C[6]){2|C<3>,5|C<4>}	100.6870	0.000	1	100.8980	0.295	3	100.8980	0.295	3	100.8980	0.295	3	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	3:4:2:3:	4:3:3:	4:4:	C[5,6a]-3:C[6]-4:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]C[6a]H)(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6a](C[5,6]O[5,6]C[6a]C[6])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]C[6a]H)(O[5,6]C[5,6])(C[6a]C[6a]2){3|H<1>,9|C<3>}	C[5,6a](C[5,6]O[5,6]C[6a]C[6])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){3|H<1>,7|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6a]C[6]){1|H<1>,9|C<3>}	101.5620	0.264	2	101.5620	0.070	2	101.5620	0.070	2	101.5620	0.070	2	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	4:3:2:1:	4:3:3:	4:3:	C[5,6]-4:C[5,6a]-3:O[5,6]-2:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:N[5,6]-3:	C[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]N[5,6])(H)	C[5,6a](C[5,6]C[5,6]O[5,6]H)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5,6]C[5,6a]C[6])	C[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]N[5,6])(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5,6]O[5,6]H)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5,6]C[5,6a]C[6]){1|H<1>,2|C<4>,4|C<3>}	101.1260	0.000	1	101.1260	0.000	1	101.1260	0.000	1	101.1260	0.000	1	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	4:3:2:3:	4:3:3:	4:4:	C[6,6]-4:C[5,6a]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[6,6]C[5a,6,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6a](C[5,6]C[6,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a])	C[5,6](C[6,6]C[5a,6,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,5|H<1>,7|C<3>}	C[5,6a](C[5,6]C[6,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a]){1|C<4>,1|H<1>,8|C<3>}	101.1100	0.000	1	101.1100	0.000	1	101.6165	0.513	2	101.6165	0.513	2	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5,6]	4:3:2:3:	4:3:3:	4:4:	C[6,6]-4:C[5,6a]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[6,6]C[5a,6,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6a](C[5,6]C[6,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a])	C[5,6](C[6,6]C[5a,6,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[5,6a](C[5,6]C[6,6]O[5,6]C[6a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|O<2>,3|H<1>,6|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a]){1|H<1>,1|O<2>,8|C<3>}	102.1230	0.000	1	102.1230	0.000	1	101.6165	0.513	2	101.6165	0.513	2	101.9323	0.719	32	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:2:3:2:	4:3:3:	4:4:	C[5,6a]-3:O[6]-2:C[6]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]H)(O[5]C[5])	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]CC)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]H)(O[5]C[5]){2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]CC){1|H<1>,4|C<3>}	104.1050	0.693	3	104.1050	0.480	3	104.1050	0.480	3	104.1050	0.480	3	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:2:4:2:	4:3:3:	4:4:	C[5,6a]-3:O[6]-2:C[6]-4:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]HH)(O[5]C[5])	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]HH)(O[5]C[5]){1|N<3>,4|C<3>,4|H<1>}	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,6|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH){1|C<4>,2|H<1>,3|C<3>}	104.8800	0.000	1	104.6197	0.051	3	104.6197	0.051	3	104.6197	0.051	3	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:2:4:2:	4:3:3:	4:4:	C[5,6a]-3:O[6]-2:C[6]-4:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]HH)(O[5]C[5])	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]HH)(O[5]C[5]){4|H<1>,5|C<3>}	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,6|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH){1|C<4>,2|H<1>,3|C<3>}	104.4895	0.028	2	104.6197	0.051	3	104.6197	0.051	3	104.6197	0.051	3	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:3:2:2:	4:3:3:	4:4:	C[5,6a]-3:C[6]-3:O[5]-2:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]C)(O[5]C[5])(O[6]C[6])	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]C)(O[5]C[5])(O[6]C[6]){4|C<3>,5|H<1>}	C[5,6a](C[5,6]C[6]O[5]O[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH){1|C<4>,4|C<3>}	104.5510	0.000	1	104.5510	0.000	1	104.5510	0.000	1	104.5510	0.000	1	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|N<3>,5|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){4|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]HH){6|C<3>}	103.1255	0.448	2	102.9232	0.129	4	102.9232	0.129	4	102.9232	0.129	4	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5])	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(O[5]C[5]){1|O<2>,5|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){4|H<1>,5|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]HH){6|C<3>}	102.7210	0.153	2	102.9232	0.129	4	102.9232	0.129	4	102.9232	0.129	4	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5,6]	C[5,6a]	O[5]	3:4:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[6]-4:C[6]-4:O[5]-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)2(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]H)	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)2(O[5]C[5]){1|N<3>,2|C<3>,7|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[6]2O[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,8|H<1>}	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH){2|C<3>,2|C<4>,4|H<1>}	103.6245	0.435	2	103.6245	0.189	2	103.6245	0.189	2	103.6245	0.189	2	103.8205	0.636	13	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,5a]-3:O[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)2	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2{1|N<3>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(C[5]O[5]HH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5,5a]HH)2{2|C<3>}	104.0390	0.000	1	104.0390	0.000	1	103.6270	1.082	3	103.0012	2.287	4	102.8066	1.905	5	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,5a]-3:O[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]C)(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)2	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]C)(C[5]O[5]HH){1|C<3>,1|N<2>,2|H<1>}	O[5](C[5]C[5,5a]HH)2{2|C<3>}	104.3980	0.000	1	104.3980	0.000	1	103.6270	1.082	3	103.0012	2.287	4	102.8066	1.905	5	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,5a]-3:O[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2	C[5,5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)2	C[5](C[5,5a]C[5,5a]C[5a])(O[5]C[5])(H)2{1|C<3>,1|N<3>,3|H<1>}	C[5,5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]O[5]HH){2|C<4>,2|H<1>}	O[5](C[5]C[5,5a]HH)2{1|C<3>,1|N<3>}	102.4440	0.000	1	102.4440	0.000	1	103.6270	1.082	3	103.0012	2.287	4	102.8066	1.905	5	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,5a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,5a]-3:O[5]-2:H-1:H-1:	N[5,5a]-3:C[5,5a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,5a]C[5,5a]N[5,5a])(O[5]C[5])(H)2	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5,5a]C[5a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,5a]HH)2	C[5](C[5,5a]C[5,5a]N[5,5a])(O[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5,5a]C[5a]C[5])(C[5]O[5]HH){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	O[5](C[5]C[5,5a]HH)2{1|C<3>,1|N<3>}	101.1240	0.000	1	101.1240	0.000	1	101.1240	0.000	1	103.0012	2.287	4	102.8066	1.905	5	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,5a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,5a]-3:O[5]-2:C-4:C-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(CH3)2	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,5a]CC)(C[5]N[5,5a]CH)	C[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(CH3)2{2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]O[5]CC){1|H<1>,3|C<3>}	O[5](C[5]C[5,5a]CC)(C[5]N[5,5a]CH){2|C<3>}	102.0280	0.000	1	102.0280	0.000	1	102.0280	0.000	1	102.0280	0.000	1	102.8066	1.905	5	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:F-1:F-1:	C[6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(F)2	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]O[5]FF)	O[5](C[5]C[5,6a]FF)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(F)2{2|F<1>,3|C<3>}	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]O[5]FF){2|F<1>,5|C<3>}	O[5](C[5]C[5,6a]FF)2{2|C<3>}	106.3925	0.185	2	106.3925	0.034	2	106.3925	0.034	2	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6,6a]C[6a])(O[5]C[5,6])(H)2	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6,6a]C[6a])(O[5]C[5,6])(H)2{1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<4>,1|H<1>,3|C<3>}	O[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]HH){1|H<1>,6|C<3>}	104.7520	0.000	1	104.7520	0.000	1	104.7520	0.000	1	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<2>,1|P<3>,4|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.4765	0.330	2	104.8755	0.289	8	104.8755	0.289	8	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<2>,1|P<4>,4|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.4210	0.058	2	104.8755	0.289	8	104.8755	0.289	8	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.8023	0.571	4	104.8755	0.289	8	104.8755	0.289	8	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6,6a]2)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6,6a]2)(C[5]O[5]HH){1|C<4>,3|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.5797	0.235	3	105.5797	0.055	3	105.5797	0.055	3	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	B[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](B[5]C[5,6a]OO)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2{1|H<1>,2|C<3>,2|O<2>}	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,2|H<1>,2|O<2>}	O[5](B[5]C[5,6a]OO)(C[5]C[5,6a]HH){2|C<3>}	106.5490	0.000	1	106.5490	0.000	1	106.5490	0.000	1	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(H)2	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(H)2{1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){1|H<1>,1|O<2>,1|P<3>,2|C<3>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]HH){1|C<4>,4|C<3>}	103.9250	0.000	1	103.9250	0.000	1	104.5288	0.450	4	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(H)2	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(H)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	105.0495	0.501	2	105.0495	0.251	2	104.5288	0.450	4	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(H)2	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]N[6a]C)(C[5]O[5]HH)	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(H)2{1|C<3>,1|N<2>,3|C<4>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]N[6a]C)(C[5]O[5]HH){1|C<3>,1|H<1>,2|C<4>}	O[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6a]HH){2|C<3>,2|H<1>,4|C<4>}	104.0910	0.000	1	104.0910	0.000	1	104.5288	0.450	4	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2{1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){2|H<1>,3|C<3>}	O[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]HH){6|C<3>}	105.6345	0.410	4	105.6345	0.168	4	105.1034	0.404	10	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH){2|C<3>,2|C<4>,4|H<1>}	105.0030	0.796	2	105.0030	0.634	2	105.1034	0.404	10	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH){1|C<4>,2|H<1>,3|C<3>}	104.9970	0.000	1	104.6225	0.143	4	105.1034	0.404	10	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH){1|C<4>,2|H<1>,3|C<3>}	104.4610	0.482	2	104.6225	0.143	4	105.1034	0.404	10	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]HH){1|O<2>,2|C<3>,2|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]HH){1|C<4>,4|C<3>}	104.5710	0.000	1	104.6225	0.143	4	105.1034	0.404	10	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH){1|C<4>,1|P<3>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.4940	0.392	2	104.7082	0.115	4	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH){1|C<4>,1|P<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.9225	0.093	2	104.7082	0.115	4	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]P)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|P<3>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]P)(C[5]O[5]HH){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.4180	0.106	2	105.6728	0.090	4	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]P)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|P<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]P)(C[5]O[5]HH){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.9275	0.019	2	105.6728	0.090	4	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH){1|C<4>,2|H<1>,4|C<3>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	105.2050	0.000	1	105.2050	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6,6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6,6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.8243	0.285	3	105.8243	0.081	3	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]HH){2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.7270	0.000	1	104.7270	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HH){1|O<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HH){1|C<4>,3|C<3>}	105.3640	0.000	1	105.3640	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.5720	0.000	1	105.5720	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6,6a]O)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.5910	0.000	1	104.5910	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]C)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.5780	0.000	1	105.5780	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.5238	0.915	4	105.6727	0.561	6	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]O[5]HH){2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.9705	0.156	2	105.6727	0.561	6	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH){1|C<4>,2|H<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.9270	0.444	4	104.7616	0.284	5	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH){3|H<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.1000	0.000	1	104.7616	0.284	5	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.5555	0.097	2	105.0674	0.277	5	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.4740	0.000	1	105.0674	0.277	5	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]O[5]HH){2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.8760	0.445	2	105.0674	0.277	5	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	105.0300	0.000	1	105.0300	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH){2|C<3>}	104.5440	0.000	1	104.5440	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|Br<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH){4|C<3>}	105.3420	0.000	1	105.1870	0.025	3	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH){4|C<3>}	105.1095	0.121	2	105.1870	0.025	3	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|O<2>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.2625	0.532	2	105.1147	0.222	11	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|P<4>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.3860	0.000	1	105.1147	0.222	11	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|S<6>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.1010	0.000	1	105.1147	0.222	11	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,4|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.8468	0.352	5	105.1147	0.222	11	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|O<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.9370	0.000	1	105.1147	0.222	11	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	106.0790	0.000	1	105.1147	0.222	11	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH){4|C<3>}	103.3235	0.728	2	103.3235	0.529	2	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.6080	0.000	1	104.3175	0.169	2	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]HH){2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.0270	0.000	1	104.3175	0.169	2	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]P)(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|P<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]P)(C[5]O[5]HH){1|C<3>,4|H<1>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	104.7950	0.000	1	104.7950	0.000	1	105.0868	0.448	54	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5])(H)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](P[5]C[5,6a]C[6a]B)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5])(H)2{1|B<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|B<4>,2|C<3>,2|H<1>}	O[5](P[5]C[5,6a]C[6a]B)(C[5]C[5,6a]HH){4|C<3>}	109.1815	1.677	2	109.1815	2.811	2	109.1815	2.811	2	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5])(H)2	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(C[5]O[5]HH)	O[5](Si[5]C[5,6a]CC)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5])(H)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|N<2>,4|C<4>}	O[5](Si[5]C[5,6a]CC)(C[5]C[5,6a]HH){2|C<3>}	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(H)2	C[5,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){3|H<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.1710	0.000	1	105.1710	0.000	1	105.1710	0.000	1	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]O[5]HH)	O[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]O[5]HH){3|H<1>,4|C<3>}	O[5](C[5]C[5,6a]HH)2{2|C<3>}	105.7750	0.000	1	105.7750	0.000	1	105.7750	0.000	1	105.2549	1.061	88	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(OC)(H)	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HO)	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]2)(O[5]C[5])(OC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(C[5]O[5]HO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HO){1|H<1>,1|N<3>,3|C<3>}	104.3972	0.278	4	104.3972	0.077	4	104.3972	0.077	4	104.5554	0.439	13	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(OC)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(OC)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HO){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	105.5103	0.075	3	105.5103	0.006	3	104.6299	0.764	7	104.5554	0.439	13	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(OH)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]HO){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	103.9695	0.409	4	103.9695	0.167	4	104.6299	0.764	7	104.5554	0.439	13	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC)(H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)(C[5]O[5]HO){1|O<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HO){4|C<3>}	105.0030	0.000	1	105.0030	0.000	1	104.6110	0.307	2	104.5554	0.439	13	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:2:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO)	O[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HO){1|H<1>,1|N<3>,3|C<3>}	104.2190	0.000	1	104.2190	0.000	1	104.6110	0.307	2	104.5554	0.439	13	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:2:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:O-2:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[6])(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO)	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[6])(CCHH){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO){1|C<3>,4|H<1>}	O[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH){2|C<3>}	103.4460	0.000	1	103.4460	0.000	1	103.4460	0.000	1	103.4460	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:3:2:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]CO)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC)(OH){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]CO){2|C<3>}	102.5920	0.000	1	102.5920	0.000	1	102.5920	0.000	1	102.5920	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CC3)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CC3)(H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH){2|H<1>,3|C<3>}	O[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH){1|C<4>,5|C<3>}	103.8720	0.000	1	103.8720	0.000	1	103.9855	0.406	13	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H){1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH){1|H<1>,2|C<3>,2|O<2>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	103.9233	0.084	3	103.9233	0.007	3	103.9855	0.406	13	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]CH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	103.7850	0.000	1	103.7850	0.000	1	103.9855	0.406	13	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]CH){2|C<3>,2|C<4>,2|H<1>}	104.0450	0.000	1	104.0450	0.000	1	103.9855	0.406	13	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CH3)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CH3)(H){1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CH){1|H<1>,1|O<2>,1|P<3>,2|C<3>}	O[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CH){1|C<4>,4|C<3>}	104.0484	0.891	7	104.0484	0.794	7	103.9855	0.406	13	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]CO)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H){1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|O<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]CO){2|C<3>}	103.7160	0.000	1	103.7160	0.000	1	104.4684	0.508	5	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]CH)2{2|C<3>}	105.4140	0.000	1	105.4140	0.000	1	104.4684	0.508	5	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,4|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	105.0110	0.000	1	105.0110	0.000	1	104.4684	0.508	5	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HP)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|P<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|P<4>,3|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HP){2|C<3>}	104.0430	0.000	1	104.0430	0.000	1	104.4684	0.508	5	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]CH)2{2|C<3>}	104.1580	0.000	1	104.1580	0.000	1	104.4684	0.508	5	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5a,6a]C[5,6a])(O[5]C[5])(CCHH)(H)	C[5,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[6a]C[5])(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5a,6a]C[5,6a])(O[5]C[5])(CCHH)(H){2|H<1>,3|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[6a]C[5])(C[5]O[5]CH){1|N<3>,2|H<1>,4|C<3>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	103.9290	0.000	1	103.9290	0.000	1	103.9290	0.000	1	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:1:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:P-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(PO3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HP)	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HP)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(PO3)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HP){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HP){2|C<3>}	105.8300	0.000	1	105.8300	0.000	1	105.8300	0.000	1	104.1956	0.557	20	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:2:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:N[6a]-2:C[5]-4:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]N[6a])(O[5]S[5])(CH3)2	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5a,6a])(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]S[5])(CH3)2{2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5a,6a])(C[5]O[5]CC){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	O[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO){1|C<3>,1|N<2>}	102.7690	0.000	1	102.7690	0.000	1	102.7690	0.000	1	102.7690	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	3:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,5,6a]-3:C[6a]-3:C[5]-4:	I[5,5]-3:C[5]-4:	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]I[5,5])(CCFF)2	C[5,6a](C[5,5,6a]C[5,6a]I[5,5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](I[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]I[5,5])(CCFF)2{1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,5,6a]C[5,6a]I[5,5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[5](I[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC){1|C<4>,2|C<3>}	112.2185	0.206	2	112.2185	0.042	2	112.2185	0.042	2	111.4527	2.034	4	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	3:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,5,6a]-3:C[6a]-3:C[5]-4:	S[5,5]-3:C[5]-4:	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]S[5,5])(CCFF)2	C[5,6a](C[5,5,6a]C[5,6a]S[5,5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](S[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]S[5,5])(CCFF)2{1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,5,6a]C[5,6a]S[5,5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[5](S[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC){1|C<4>,2|C<3>}	109.3240	0.000	1	109.3240	0.000	1	109.3240	0.000	1	111.4527	2.034	4	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	3:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	I[5]-3:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CF3)2	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](I[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CF3)2{1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC){2|C<3>,2|H<1>}	O[5](I[5]C[5,6a]C[6a])(C[5]C[5,6a]CC){4|C<3>}	112.0500	0.000	1	112.0500	0.000	1	112.0500	0.000	1	111.4527	2.034	4	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:2:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:Se[5]-2:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Se[5])(CCFF)2	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(Se[5]C[5,6a])	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Se[5])(CCFF)2{1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>}	O[5](C[5]C[5,6a]CC)(Se[5]C[5,6a]){2|C<3>}	109.5685	0.146	2	109.5685	0.021	2	109.5685	0.021	2	109.5685	0.021	2	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:I[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(I[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,2|H<1>}	O[5](C[5]C[5,6a]CC)(I[5]C[5,6a]C){2|C<3>}	107.9810	0.000	1	107.9810	0.000	1	107.7943	0.092	6	107.7943	0.092	6	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:I[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(I[5]C[5,6a]F)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2{1|F<1>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|F<1>,2|H<1>}	O[5](C[5]C[5,6a]CC)(I[5]C[5,6a]F){2|C<3>}	107.6912	0.332	4	107.6912	0.110	4	107.7943	0.092	6	107.7943	0.092	6	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:I[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(I[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2{1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|O<2>,2|H<1>}	O[5](C[5]C[5,6a]CC)(I[5]C[5,6a]O){2|C<3>}	108.0200	0.000	1	108.0200	0.000	1	107.7943	0.092	6	107.7943	0.092	6	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(CH3)2	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6])(CH3)2{1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|O<2>,2|C<3>,2|H<1>}	O[5](C[5,6]C[5,6a]C[6]O[6])(C[5]C[5,6a]CC){1|H<1>,4|C<3>}	102.4270	0.640	3	102.4270	0.409	3	102.4270	0.409	3	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)2{1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,3|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH){2|C<3>}	102.8135	0.186	2	102.8135	0.035	2	102.8135	0.035	2	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Ge[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5])(CF3)2	C[5,6a](C[5,6a]C[6a]Ge[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Ge[5]C[5,6a]C[6a]Ge[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5])(CF3)2{1|Ge<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]Ge[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|Ge<4>,1|C<4>,1|H<1>,2|C<3>}	O[5](Ge[5]C[5,6a]C[6a]Ge[5])(C[5]C[5,6a]CC){1|O<2>,6|C<3>}	111.3025	0.197	2	111.3025	0.039	2	111.3025	0.039	2	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5])(CF3)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5])(CF3)2{1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,2|C<3>,2|H<1>}	O[5](P[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC){4|C<3>}	107.9170	0.000	1	107.6153	0.302	3	107.6153	0.302	3	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5])(CF3)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5])(CF3)2{1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC){2|H<1>,3|C<3>}	O[5](P[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC){4|C<3>}	107.4645	0.684	2	107.6153	0.302	3	107.6153	0.302	3	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	S[4,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[4,5])(CF3)2	C[5,6a](C[5,6a]S[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[4,5])(CF3)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]S[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC){1|C<4>,1|H<1>,4|C<3>}	108.3225	0.101	2	108.3225	0.010	2	108.3225	0.010	2	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Se[4,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Se[4,5])(CF3)2	C[5,6a](C[5,6a]Se[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Se[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Se[4,5])(CF3)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]Se[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5](Se[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC){1|C<4>,1|H<1>,4|C<3>}	110.7170	0.000	1	110.7170	0.000	1	110.7170	0.000	1	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5,5])(CF3)2	C[5,6a](C[5,6a]C[6a,6a]Si[5,5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Si[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5,5])(CF3)2{1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]Si[5,5])(C[6a]C[6a]H)(C[5]O[5]CC){1|H<1>,1|O<2>,3|C<3>}	O[5](Si[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	109.5845	0.033	2	109.5845	0.001	2	109.5787	0.001	4	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5,5])(CF3)2	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Si[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5,5])(CF3)2{1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5](Si[5,5]C[5,6a]2O[5])(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	109.5730	0.049	2	109.5730	0.002	2	109.5787	0.001	4	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5])(CF3)2	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Si[5]C[5,6a]CC)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5])(CF3)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,2|C<4>,2|H<1>}	O[5](Si[5]C[5,6a]CC)(C[5]C[5,6a]CC){2|C<3>}	110.2570	0.105	2	110.2570	0.011	2	109.8633	0.389	6	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5])(CF3)2	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Si[5]C[5,6a]C[6a]Si[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5])(CF3)2{1|Si<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|Si<4>,2|C<3>,2|H<1>}	O[5](Si[5]C[5,6a]C[6a]Si[5])(C[5]C[5,6a]CC){1|O<2>,6|C<3>}	109.6665	0.699	4	109.6665	0.489	4	109.8633	0.389	6	107.9659	9.593	23	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	As[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](As[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O[5](As[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	109.9590	0.500	8	109.9590	0.250	8	110.2099	0.172	21	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	As[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](As[5,5]C[5,6a]2O[5]I)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|H<1>,1|I<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|I<1>,1|O<2>,2|C<3>,2|H<1>}	O[5](As[5,5]C[5,6a]2O[5]I)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	109.8690	0.000	1	109.8690	0.000	1	110.2099	0.172	21	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	As[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](As[5,5]C[5,6a]2O[5]O)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|H<1>,2|O<2>,3|C<3>}	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){2|C<3>,2|H<1>,2|O<2>}	O[5](As[5,5]C[5,6a]2O[5]O)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	110.1483	0.178	4	110.1483	0.032	4	110.2099	0.172	21	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	As[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CF3)2	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](As[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CF3)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O[5](As[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	110.4835	0.134	4	110.4835	0.018	4	110.2099	0.172	21	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	As[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CF3)2	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](As[5,5]C[5,6a]2O[5]O)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CF3)2{1|H<1>,2|O<2>,3|C<3>}	C[5,6a](C[5,6a]As[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){2|C<3>,2|H<1>,2|O<2>}	O[5](As[5,5]C[5,6a]2O[5]O)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	110.5850	0.116	4	110.5850	0.013	4	110.2099	0.172	21	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Ge[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5,5])(CF3)2	C[5,6a](C[5,6a]Ge[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Ge[5,5]C[5,6a]2Ge[5,5]O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5,5])(CF3)2{1|Ge<5>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]Ge[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|Ge<5>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5](Ge[5,5]C[5,6a]2Ge[5,5]O[5])(C[5]C[5,6a]CC){1|C<4>,2|O<2>,6|C<3>}	111.4488	0.457	4	111.4488	0.209	4	111.5758	0.169	6	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Ge[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5,5])(CF3)2	C[5,6a](C[5,6a]Ge[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Ge[5,5]C[5,6a]2O[5]Fe)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5,5])(CF3)2{1|Fe<8>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]Ge[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|Fe<8>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5](Ge[5,5]C[5,6a]2O[5]Fe)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	111.8300	0.151	2	111.8300	0.023	2	111.5758	0.169	6	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	I[5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](I[5]C[5,6a]F3)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]I[5])(CH3)2{1|H<1>,2|C<3>,3|F<1>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,2|H<1>,3|F<1>}	O[5](I[5]C[5,6a]F3)(C[5]C[5,6a]CC){2|C<3>}	107.7940	0.000	1	107.7940	0.000	1	107.7940	0.000	1	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[4,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[4,5])(CF3)2	C[5,6a](C[5,6a]P[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[4,5]C[5,6a]C[6a]C[4]O[4])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[4,5])(CF3)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]P[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O[5](P[4,5]C[5,6a]C[6a]C[4]O[4])(C[5]C[5,6a]CC){1|C<4>,2|H<1>,4|C<3>}	108.2613	0.304	4	108.2613	0.092	4	108.2613	0.092	4	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[5,5]C[5,6a]2C[6a]O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|H<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|O<2>,2|H<1>,3|C<3>}	O[5](P[5,5]C[5,6a]2C[6a]O[5])(C[5]C[5,6a]CC){1|C<4>,6|C<3>}	107.8381	0.390	18	107.8381	0.152	18	107.8005	0.175	25	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|C<1>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<1>,1|O<2>,2|C<3>,2|H<1>}	O[5](P[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	107.2350	0.000	1	107.7040	0.251	7	107.8005	0.175	25	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O[5](P[5,5]C[5,6a]2O[5]C)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	107.7822	0.500	6	107.7040	0.251	7	107.8005	0.175	25	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	S[4,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[4,5])(CF3)2	C[5,6a](C[5,6a]S[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](S[4,5]C[5,6a]C[4]N[4]O)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[4,5])(CF3)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]S[4,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O[5](S[4,5]C[5,6a]C[4]N[4]O)(C[5]C[5,6a]CC){1|C<4>,1|H<1>,4|C<3>}	108.0400	0.000	1	108.0400	0.000	1	108.0400	0.000	1	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	5:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5,5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5,5])(CF3)2	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](Si[5,5]C[5,6a]2Si[5,5]O[5])(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Si[5,5])(CF3)2{1|Si<5>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|Si<5>,1|O<2>,2|C<3>,2|H<1>}	O[5](Si[5,5]C[5,6a]2Si[5,5]O[5])(C[5]C[5,6a]CC){1|C<4>,2|O<2>,6|C<3>}	110.2680	0.107	2	110.2680	0.012	2	110.2680	0.012	2	109.1382	2.066	60	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:3:4:	6:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	P[5,5]-6:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CF3)2	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CF3)2{1|O<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|O<2>,2|C<3>,4|H<1>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	109.9228	0.516	5	109.9228	0.266	5	109.9228	0.266	5	109.9228	0.266	5	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:4:2:	4:4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:S[5]-4:	C[5](C[5,6a]C[5,6a]N[6a])(O[5]S[5])(CH3)2	C[5,6a](C[5,6a]C[6a]S[5])(C[5]O[5]CC)(N[6a]C[6a])	O[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]S[5])(CH3)2{2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]O[5]CC)(N[6a]C[6a]){1|H<1>,2|N<2>,2|O<1>}	O[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO){1|C<3>,1|N<2>}	102.8180	0.000	1	102.8180	0.000	1	102.8180	0.000	1	102.8180	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:2:4:4:	3:4:3:	4:4:	C[5,6a]-3:O[5]-2:Si-4:Si-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	Ge[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5,6])(SiC3)2	C[5,6a](C[5,6a]Ge[5,6]C[6a])(C[5]O[5]Si2)(C[6a]C[6a]H)	O[5](Ge[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]Si2)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Ge[5,6])(SiC3)2{1|H<1>,4|C<3>}	C[5,6a](C[5,6a]Ge[5,6]C[6a])(C[5]O[5]Si2)(C[6a]C[6a]H){2|C<4>,3|C<3>}	O[5](Ge[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]Si2){2|C<4>,4|C<3>}	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]O[5]H)(C[6a]C[5,6a]H)	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2)(O[5]C[5])(H){2|C<3>,3|H<1>,5|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]O[5]H)(C[6a]C[5,6a]H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HH){1|C<4>,3|C<3>}	104.1560	0.000	1	104.1560	0.000	1	104.1560	0.000	1	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6,6a]-3:C[5]-4:C[6a]-3:	C[5,6]-4:C[5]-4:	C[5](C[5,6a]C[5,6,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5,6])(H)	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[5]C[6a]O[5]H)(C[6a]C[6a]O)	O[5](C[5,6]C[5,6,6a]C[6]O)(C[5]C[5,6a]C[6a]H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5,6])(H){1|H<1>,2|C<4>,2|O<2>,4|C<3>}	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[5]C[6a]O[5]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O[5](C[5,6]C[5,6,6a]C[6]O)(C[5]C[5,6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	103.0910	0.000	1	103.0910	0.000	1	103.0910	0.000	1	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(O[5]C[5])(H){1|O<2>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH){4|C<3>}	102.6415	0.506	2	102.6415	0.256	2	103.7711	0.636	8	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[5,6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[5,6a]H){2|H<1>,2|O<2>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HO){4|C<3>}	103.9560	0.000	1	103.9560	0.000	1	103.7711	0.636	8	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){4|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){3|C<3>,4|H<1>}	O[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH){4|C<3>}	104.4757	0.102	3	104.4757	0.010	3	103.7711	0.636	8	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|H<1>,2|O<2>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]H)2{6|C<3>}	103.9740	0.000	1	103.9740	0.000	1	103.7711	0.636	8	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]O)	O[5](C[5]C[5,6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]O){1|O<2>,2|H<1>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]H)2{6|C<3>}	103.5290	0.000	1	103.5290	0.000	1	103.7711	0.636	8	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:P[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]P[5])(H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(P[5]C[5,6a]CW)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]P[5])(H){1|C<4>,1|W<6>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|C<4>,1|W<6>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(P[5]C[5,6a]CW){4|C<3>}	104.4510	0.000	1	104.4510	0.000	1	104.4510	0.000	1	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:Si[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]Si[5])(H)	C[5,6a](C[5,6a]C[6a]Si[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]H)(Si[5]C[5,6a]CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]Si[5])(H){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]Si[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6a]C[6a]H)(Si[5]C[5,6a]CC){4|C<3>}	108.0130	0.000	1	108.0130	0.000	1	108.0130	0.000	1	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	Si[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]Si[5,5])(H)	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](Si[5,5]C[3x3,4x5,12x6]C[5,6a]N[5])(C[5]C[5,6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]Si[5,5])(H){1|C<5>,1|N<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){1|C<5>,1|N<3>,2|H<1>,3|C<3>}	O[5](Si[5,5]C[3x3,4x5,12x6]C[5,6a]N[5])(C[5]C[5,6a]C[6a]H){1|B<5>,1|C<4>,1|C<5>,2|B<6>,5|C<3>}	107.5920	0.000	1	107.5920	0.000	1	107.7125	0.029	2	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	Si[5,5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]Si[5,5])(H)	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](Si[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]Si[5,5])(H){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O[5](Si[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]C[6a]H){4|Si<4>,2|C<4>,4|C<3>}	107.8330	0.000	1	107.8330	0.000	1	107.7125	0.029	2	104.6646	3.341	14	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:1:	3:4:3:	5:4:	C[5,6a]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	P[5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]P[5])(H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H)	O[5](P[5]C[5,6a]C[6a]3)(C[5]C[5,6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]P[5])(H){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5](P[5]C[5,6a]C[6a]3)(C[5]C[5,6a]C[6a]H){10|C<3>}	106.7445	0.381	2	106.7445	0.145	2	106.7445	0.145	2	106.7445	0.145	2	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:3:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:O[5]-2:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CCC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]C[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CCC){1|C<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	O[5](C[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]C[6a]C){1|C<4>,1|H<1>,7|C<3>}	102.1970	0.000	1	102.1970	0.000	1	102.1970	0.000	1	102.1970	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:4:	3:4:3:	5:4:	C[5,6a]-3:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	As[5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]As[5])(CF3)	C[5,6a](C[5,6a]As[5]C[6a])(C[5]C[6a]O[5]C)(C[6a]C[6a]H)	O[5](As[5]C[5,6a]C[6a]3)(C[5]C[5,6a]C[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]As[5])(CF3){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]As[5]C[6a])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5](As[5]C[5,6a]C[6a]3)(C[5]C[5,6a]C[6a]C){10|C<3>}	107.6360	0.000	1	107.6360	0.000	1	107.6360	0.000	1	106.9140	1.043	2	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:2:4:	3:4:3:	5:4:	C[5,6a]-3:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	P[5]-5:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]P[5])(CF3)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H)	O[5](P[5]C[5,6a]C[6a]3)(C[5]C[5,6a]C[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]P[5])(CF3){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){2|H<1>,6|C<3>}	O[5](P[5]C[5,6a]C[6a]3)(C[5]C[5,6a]C[6a]C){10|C<3>}	106.1920	0.000	1	106.1920	0.000	1	106.1920	0.000	1	106.9140	1.043	2	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[6a]-3:C[6]-4:O[5]-2:	C[5]-4:C[5,6a]-3:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]2H)(O[5]C[5])	C[5,6a](C[5]C[6a]C[6]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]C[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]2H)(O[5]C[5]){2|C<4>,5|H<1>,7|C<3>}	C[5,6a](C[5]C[6a]C[6]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	O[5](C[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]C[6a]C){1|C<4>,1|H<1>,7|C<3>}	102.5520	0.000	1	102.5520	0.000	1	102.5520	0.000	1	102.5520	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C-4:O[5]-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CC)(O[5]N[5])(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CC)(O[5]N[5])(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,1|C<4>,2|H<1>}	O[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C){2|C<3>}	102.5850	0.000	1	102.5850	0.000	1	102.5850	0.000	1	102.5850	0.000	1	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C-4:O[5]-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH)	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(O[5]C[5])(H){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CH){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH){2|C<3>}	104.3380	0.117	2	104.3380	0.014	2	104.3380	0.014	2	104.3380	0.014	2	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5]H)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5]H)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]O[5]H)(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,4|H<1>}	O[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HO){1|H<1>,1|N<3>,3|C<3>}	104.5040	0.000	1	104.5040	0.000	1	104.5040	0.000	1	104.3487	0.047	4	106.5016	6.430	253	103.7113	11.762	527
474	727	976	5:SP3_SP2_SP3	C[5]	C[5,6a]	O[5]	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[6]-4:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]N[6]H)(O[5]C[5])(H)	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5]C[6]O[5]H)(C[6a]C[6a]H)	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]N[6]H)(O[5]C[5])(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5]C[6]O[5]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|O<2>,3|H<1>}	O[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]HO){1|H<1>,1|N<3>,3|C<3>}	104.2970	0.233	3	104.2970	0.054	3	104.2970	0.054	3	104.3487	0.047	4	106.5016	6.430	253	103.7113	11.762	527
474	727	976	6:SP3_SP2_SP3	C[5,5,6]	C[5,5a,6]	O[5,6]	3:4:2:4:	3:4:2:	4:4:	C[5,5a,6]-3:C[5,5]-4:O[5,6]-2:C-4:	N[5,5a,6]-3:C[5,5,6]-4:N[5a]-2:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6](C[5,5a,6]N[5,5a,6]N[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO)	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(N[5a]N[5a])	O[5,6](C[5,5,6]C[5,5a,6]C[5,5]C)(C[5,6]C[5,5,6]N[6a]H)	C[5,5,6](C[5,5a,6]N[5,5a,6]N[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>,2|N<2>}	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(N[5a]N[5a]){1|C<4>,1|O<2>,2|H<1>}	O[5,6](C[5,5,6]C[5,5a,6]C[5,5]C)(C[5,6]C[5,5,6]N[6a]H){1|N<2>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	103.7420	0.000	1	103.7420	0.000	1	103.7420	0.000	1	103.7420	0.000	1	104.3135	0.653	2	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,5,6]	C[5,5a,6]	O[5,6]	3:4:2:4:	3:4:3:	4:4:	C[5,5a,6]-3:C[5,5]-4:O[5,6]-2:C-4:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6](C[5,5a,6]N[5,5a,6]C[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO)	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(C[5a]N[5a]H)	O[5,6](C[5,5,6]C[5,5a,6]C[5,5]C)(C[5,6]C[5,5,6]N[6a]H)	C[5,5,6](C[5,5a,6]N[5,5a,6]C[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO){1|N<3>,2|N<2>,3|H<1>}	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|H<1>}	O[5,6](C[5,5,6]C[5,5a,6]C[5,5]C)(C[5,6]C[5,5,6]N[6a]H){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	104.8850	0.000	1	104.8850	0.000	1	104.8850	0.000	1	104.8850	0.000	1	104.3135	0.653	2	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	O[5,6]	4:3:2:1:	3:4:3:	4:4:	C[5,5,6]-4:C[5,6,6a]-3:O[5,6]-2:H-1:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,6,6]-4:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,6]C[5,6,6])(H)	C[5,6,6a](C[5,6,6a]C[5,5,6,6]C[6a])(C[5,5,6]C[5,5,6]O[5,6]H)(C[6a]C[6a]H)	O[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(O[5,6]C[5,6,6])(H){1|O<2>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,6,6a]C[5,5,6,6]C[6a])(C[5,5,6]C[5,5,6]O[5,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	O[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H){2|H<1>,4|C<3>}	105.9740	0.000	1	105.9740	0.000	1	105.9740	0.000	1	105.9740	0.000	1	105.9740	0.000	1	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6,6]	C[5a,6]	O[5,6]	3:3:2:4:	4:3:3:	4:4:	C[5a,6]-3:C[5,6]-3:O[5,6]-2:C[6]-4:	C[5,6,6]-4:C[5a,6a]-3:C[5a,6]-3:	C[5,6,6]-4:C[5,6]-4:	C[5,6,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6])(O[5,6]C[5,6])(C[6]C[6]HH)	C[5a,6](C[5,6,6]C[5,6]O[5,6]C[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])	O[5,6](C[5,6,6]C[5a,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)	C[5,6,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6])(O[5,6]C[5,6])(C[6]C[6]HH){2|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5a,6](C[5,6,6]C[5,6]O[5,6]C[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6]){3|C<3>,4|C<4>,4|H<1>}	O[5,6](C[5,6,6]C[5a,6]C[5,6]C[6])(C[5,6]C[5]C[6]H){2|C<3>,3|C<4>,4|H<1>}	104.5070	0.000	1	104.5070	0.000	1	104.5070	0.000	1	104.5070	0.000	1	104.5070	0.000	1	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:2:2:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:O[5]-2:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	O[5,6](C[5,6]C[5a,6]O[5]H)(C[5,6]C[5]C[6]H)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	O[5,6](C[5,6]C[5a,6]O[5]H)(C[5,6]C[5]C[6]H){1|C<3>,1|N<3>,1|O<2>,3|H<1>}	107.2460	0.000	1	107.3982	0.171	4	107.3982	0.171	4	107.3982	0.171	4	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:2:2:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:O[5]-2:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	O[5,6](C[5,6]C[5a,6]O[5]H)(C[5,6]C[5]C[6]H)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O[5,6](C[5,6]C[5a,6]O[5]H)(C[5,6]C[5]C[6]H){1|C<3>,1|N<3>,4|H<1>}	107.4490	0.492	3	107.3982	0.171	4	107.3982	0.171	4	107.3982	0.171	4	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:C[5]-4:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(C[5]O[5]HH)(H)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6]O)	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[6]O[5]H)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(C[5]O[5]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[6]O[5]H){1|C<3>,1|N<3>,4|H<1>}	106.8250	0.000	1	106.8250	0.000	1	106.6690	0.018	3	106.6690	0.018	3	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:C[5]-4:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(C[5]O[5]HH)(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H)	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[6]O[5]H)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(C[5]O[5]HH)(H){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[6]O[5]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	106.5960	0.000	1	106.5910	0.000	2	106.6690	0.018	3	106.6690	0.018	3	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:2:4:1:	3:4:3:	4:4:	C[5a,6]-3:O[5,6]-2:C[5]-4:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(C[5]O[5]HH)(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H)	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[6]O[5]H)	C[5,6](C[5a,6]C[5a,6]N[5a])(O[5,6]C[5,6])(C[5]O[5]HH)(H){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[6]O[5]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	106.5860	0.000	1	106.5910	0.000	2	106.6690	0.018	3	106.6690	0.018	3	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:2:4:1:	4:3:3:	4:4:	C[5a,6]-3:O[5,6]-2:C[5]-4:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(C[5]C[5]HH)(H)	C[5a,6](C[5,6]O[5,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]C)	C[5,6](C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5,6]O[5,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]C){1|O<1>,3|C<3>,3|H<1>}	107.1560	0.000	1	107.1560	0.000	1	107.1560	0.000	1	107.1560	0.000	1	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:3:2:3:	4:3:3:	4:4:	C[5,6a]-3:C[5a,6]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5a,6](C[5,6]C[5,6a]O[5,6]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[6a]O[5a])	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6a]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5a,6](C[5,6]C[5,6a]O[5,6]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[6a]O[5a]){1|H<1>,2|C<4>,7|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6a]C[6]){1|H<1>,9|C<3>}	105.9875	0.886	2	105.9875	0.785	2	105.9875	0.785	2	105.7258	0.465	4	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:3:2:3:	4:3:3:	4:4:	C[5a,6]-3:C[5,6a]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5a,6,6]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5a,6](C[5,6]C[5,6a]O[5,6]C[6a])(C[5a,6,6]C[5a,6]C[6,6])(C[5a]C[6a]O[5a])	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a])	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5a,6](C[5,6]C[5,6a]O[5,6]C[6a])(C[5a,6,6]C[5a,6]C[6,6])(C[5a]C[6a]O[5a]){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a]){1|H<1>,1|O<2>,8|C<3>}	105.0550	0.000	1	105.4640	0.335	2	105.4640	0.335	2	105.7258	0.465	4	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:3:2:3:	4:3:3:	4:4:	C[5a,6]-3:C[5,6a]-3:O[5,6]-2:C[6a]-3:	C[5,6]-4:C[5a,6,6]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2)	C[5a,6](C[5,6]C[5,6a]O[5,6]C[6a])(C[5a,6,6]C[5a,6]C[6,6])(C[5a]C[6a]O[5a])	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a])	C[5,6](C[5a,6]C[5a,6,6]C[5a])(C[5,6a]C[5,6a]C[6a])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,3|H<1>,7|C<3>}	C[5a,6](C[5,6]C[5,6a]O[5,6]C[6a])(C[5a,6,6]C[5a,6]C[6,6])(C[5a]C[6a]O[5a]){1|H<1>,3|C<4>,6|C<3>}	O[5,6](C[5,6]C[5,6a]C[5a,6]C[6a])(C[5,6]C[5,6a]C[6,6]C[6a]){1|C<4>,1|H<1>,8|C<3>}	105.8730	0.000	1	105.4640	0.335	2	105.4640	0.335	2	105.7258	0.465	4	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	3:4:2:1:	4:3:3:	4:4:	C[5a,6]-3:C[5,6]-4:O[5,6]-2:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[6]H)(O[5,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	O[5,6](C[5,6]C[5a,6]C[5,6]H)(C[5,6]C[5,6]C[6]C)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[6]H)(O[5,6]C[5,6])(H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5a,6](C[5,6]C[5,6]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	O[5,6](C[5,6]C[5a,6]C[5,6]H)(C[5,6]C[5,6]C[6]C){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	107.1100	0.000	1	107.1100	0.000	1	107.1100	0.000	1	107.1100	0.000	1	106.7877	0.685	15	106.3644	1.386	19
474	727	976	6:SP3_SP2_SP3	C[5,6]	C[5a,6]	O[5,6]	4:3:2:1:	4:3:3:	4:4:	C[5,5]-4:C[5a,6]-3:O[5,6]-2:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](C[5,5]C[5,6a]C[5,5]H)(C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,5]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	O[5,6](C[5,6]C[5a,6]C[5,5]H)(C[5,6]C[5,5]C[6]C)	C[5,6](C[5,5]C[5,6a]C[5,5]H)(C[5a,6]C[5a,6]C[5a])(O[5,6]C[5,6])(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6](C[5,6]C[5,5]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O[5,6](C[5,6]C[5a,6]C[5,5]H)(C[5,6]C[5,5]C[6]C){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	107.5230	0.536	2	107.5230	0.287	2	107.5230	0.287	2	107.5230	0.287	2	106.7877	0.685	15	106.3644	1.386	19
474	727	979	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	Si	3:3:4:3:	4:3:3:	4:4:4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:Si-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2H)(SiCC)	C[5,6a](C[5,5]C[5,6a]C[3x5]Si)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)	Si(C[5,5]C[5,6a]2C[3x5])(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2H)(SiCC){2|Si<3>,2|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3x5]Si)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H){1|Si<3>,1|C<4>,3|H<1>,4|C<3>}	Si(C[5,5]C[5,6a]2C[3x5])(CH3)2	111.3142	2.157	6	111.3142	4.654	6	111.3142	4.654	6	111.3142	4.654	6	111.3142	4.654	6	111.5240	4.187	7
474	727	979	0:SP3_SP2_SP2	C[5]	C[5,6a]	Si	3:3:3:1:	3:4:3:	4:3:3:	C[5,6a]-3:C[5]-3:Si-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(SiC[6a]2)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(SiC[6a]2)(H){1|H<1>,1|P<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]H){1|C<3>,1|P<4>,1|S<2>,2|H<1>}	Si(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)2	112.7830	0.000	1	112.7830	0.000	1	112.7830	0.000	1	112.7830	0.000	1	112.7830	0.000	1	111.5240	4.187	7
474	727	980	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[4]	3:4:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5]-4:N[4]-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[4]-4:C[4]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(N[4]C[4]2C)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[4]H)(C[6a]C[6a]H)	N[4](C[5]C[5,6a]C[5]H)(C[4]C[4]CH)(C[4]C[4]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(N[4]C[4]2C)(H){1|C<4>,3|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[4]H)(C[6a]C[6a]H){1|C<3>,3|C<4>,6|H<1>}	N[4](C[5]C[5,6a]C[5]H)(C[4]C[4]CH)(C[4]C[4]HH)(CH3){1|C<4>,2|C<3>,4|H<1>}	112.8845	0.368	2	112.8845	0.136	2	112.8845	0.136	2	112.8845	0.136	2	112.8845	0.136	2	112.8845	0.136	2
474	727	980	5:SP3_SP2_SP3	C[5]	C[5,6a]	N[4,5]	3:4:1:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:N[4,5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	B[5,5a]-4:C[5]-4:C[4]-4:C[4]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[4,5]B[5,5a]C[4]2)(H)2	C[5,6a](C[5,6a]B[5,5a]C[6a])(C[5]N[4,5]HH)(C[6a]C[6a]H)	N[4,5](B[5,5a]C[5,6a]O[5a]2)(C[5]C[5,6a]HH)(C[4]C[4]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(N[4,5]B[5,5a]C[4]2)(H)2{1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5,6a](C[5,6a]B[5,5a]C[6a])(C[5]N[4,5]HH)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	N[4,5](B[5,5a]C[5,6a]O[5a]2)(C[5]C[5,6a]HH)(C[4]C[4]HH)2{2|C<4>,4|C<3>}	104.6725	0.286	2	104.6725	0.082	2	104.6725	0.082	2	104.6725	0.082	2	104.6725	0.082	2	104.6725	0.082	2
474	727	983	0:SP3_SP1_SP2	C[5,5]	C[5,6a]	C	4:3:4:2:	3:4:3:	4:1:	C[3x5]-4:C[5,6a]-3:C[5]-4:C-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N-1:	C[5,5](C[3x5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5,5]C[3x5]C[5]C)(C[6a]C[6a]H)	C(C[5,5]C[5,6a]C[3x5]C[5])(N)	C[5,5](C[3x5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN){5|C<3>,5|H<1>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5,5]C[3x5]C[5]C)(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[3x5]C[5])(N)	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	109.4570	1.719	2	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5,5]	C[5,6a]	C	4:3:4:2:	4:3:3:	4:1:	C[5,5,6]-4:C[5,6a]-3:C[5]-4:C-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:N-1:	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN)	C[5,6a](C[5,5]C[5,5,6]C[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C(C[5,5]C[5,5,6]C[5,6a]C[5])(N)	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN){2|C<4>,4|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,5,6]C[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|C<3>,3|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]C[5,6a]C[5])(N)	108.5300	0.000	1	108.5300	0.000	1	108.5300	0.000	1	108.5300	0.000	1	109.4570	1.719	2	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5,6]	C[5,6a]	C	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:N-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CN)	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]C[5,6]C[6])(N)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CN){3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(N)	110.5670	0.000	1	110.5670	0.000	1	110.5670	0.000	1	110.5670	0.000	1	110.5670	0.000	1	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,5a]	C	3:4:4:2:	3:3:4:	4:1:	C[5,5a]-3:C[5]-4:C-4:C-2:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CC)	C(C[5]C[5,5a]C[5]C)(N)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN){1|C<3>,1|S<2>,3|H<1>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CC){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,5a]C[5]C)(N)	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:2:2:2:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:C-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CN)(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO)	C(C[5]C[5,6a]O[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CN)(OC){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]CO){1|C<3>,1|N<2>,2|H<1>}	C(C[5]C[5,6a]O[5]O)(N)	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:2:4:2:	3:3:4:	4:2:	C[5,6a]-3:O[5]-2:C-4:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC)	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(C[5]O[5]CC)	C(C[5]C[5,6a]O[5]C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(C[5]O[5]CC){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5,6a]O[5]C)(CC)	111.1110	0.000	1	111.1110	0.000	1	111.1110	0.000	1	111.1110	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)(H){1|N<3>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(N)	109.9100	0.000	1	109.9100	0.000	1	109.9100	0.000	1	113.0140	7.226	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-2:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(F)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CF)	C(C[5]C[5,6a]N[5]F)(N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(F){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CF){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]N[5]F)(N)	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	113.0140	7.226	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CH)	C(C[5]C[5,6a]N[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(H){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CH){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]N[5]H)(N)	114.5540	0.000	1	114.5540	0.000	1	114.5540	0.000	1	113.0140	7.226	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:1:	3:3:4:	4:2:	C[5,6a]-3:N[5]-3:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CH)	C(C[5]C[5,6a]N[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC)(H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CH){2|C<3>,4|H<1>}	C(C[5]C[5,6a]N[5]H)(CH)	112.1140	0.000	1	112.1140	0.000	1	112.1140	0.000	1	112.1140	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OC){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(N)	112.3560	0.000	1	112.3560	0.000	1	113.5550	1.093	3	113.5550	1.093	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OO){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(N)	114.1545	0.173	2	114.1545	0.030	2	113.5550	1.093	3	113.5550	1.093	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:3:4:	4:2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5,6a]-3:C[6,6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(CC)(OH)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6,6a]C[6,6a,6a]C[6])(C[5]C[5,6a]CO)	C(C[5]C[5,6a]2O)(CSi)	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(CC)(OH){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6,6a]C[6,6a,6a]C[6])(C[5]C[5,6a]CO){1|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5,6a]2O)(CSi)	111.2370	0.000	1	111.2370	0.000	1	111.2370	0.000	1	112.3830	2.867	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-2:O-2:	C[5,6,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CC)(OH)	C[5,6a](C[5,6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(CC)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CC)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,6a]C[5]O)(CC)	114.3280	0.000	1	114.3280	0.000	1	114.3280	0.000	1	112.3830	2.867	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,6a]C[5]O)(CC[6a])	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	112.3830	2.867	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(CC)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]2O)(CSi)	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(CC)(OH){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2O)(CSi)	110.7560	0.000	1	110.7560	0.000	1	111.1762	2.456	107	111.1762	2.456	107	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]2O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2O)(CC[5])	111.2610	1.720	82	111.2610	2.958	82	111.1762	2.456	107	111.1762	2.456	107	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2O)(CC[6a])	110.5826	1.132	8	110.5826	1.282	8	111.1762	2.456	107	111.1762	2.456	107	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:2:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]2O)(CH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2O)(CH)	111.0651	0.728	16	111.0651	0.530	16	111.1762	2.456	107	111.1762	2.456	107	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:N-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN)	C(C[5]C[5,6a]C[5]N)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CN){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]N)(CC[6a])	112.2210	0.000	1	112.2210	0.000	1	112.2210	0.000	1	111.5110	1.008	2	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:	C[5,6a]-3:N[5]-3:C-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC)	C(C[5]C[5,6a]N[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC){1|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5,6a]N[5]C)(CC[6a])	110.8010	0.000	1	110.8010	0.000	1	110.8010	0.000	1	111.5110	1.008	2	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CN)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]2C[6a])(N)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C(C[5]C[5,6a]2C[6a])(N)	108.3335	0.067	2	108.3335	0.005	2	108.3335	0.005	2	108.8053	0.670	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CN)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CN){1|C<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|O<2>,4|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(N)	109.7490	0.000	1	109.7490	0.000	1	109.7490	0.000	1	108.8053	0.670	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]2C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CC)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	C(C[5]C[5,6a]2C)(CC)	109.6990	1.390	2	109.4350	1.077	4	110.1365	1.918	6	109.6481	2.295	9	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]2C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CC)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2C)(CC)	109.1710	1.010	2	109.4350	1.077	4	110.1365	1.918	6	109.6481	2.295	9	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]2C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CC)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2C)(CC[6a])	111.5395	0.674	2	111.5395	0.454	2	110.1365	1.918	6	109.6481	2.295	9	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]C[5a])(CC)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]2C[5a])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]C[5a])(CC){1|N<3>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C(C[5]C[5,6a]2C[5a])(CC[6a])	108.1740	1.730	2	108.1740	2.991	2	108.1740	2.991	2	109.6481	2.295	9	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[6a]-3:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(CC[6a])	109.6660	0.000	1	109.6660	0.000	1	109.6660	0.000	1	109.6481	2.295	9	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]N[5])(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CC){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]C)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[6a]N[5])(CNO)	115.3870	0.000	1	115.3870	0.000	1	115.3870	0.000	1	115.3870	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(CC[6a])	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HH)(CN)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HH)(CN){1|S<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N)	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(CN)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(CN)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|C<3>,1|S<4>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(N)	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:2:1:	3:3:4:	4:2:	C[5,6a]-3:C[5]-4:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC)(H){1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(CH)	115.4200	0.000	1	115.4200	0.000	1	114.4953	0.668	3	114.4953	0.668	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:2:1:	3:3:4:	4:2:	C[5,6a]-3:C[5]-4:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC)(H){1|H<1>,1|S<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CH)	114.1980	0.000	1	114.1980	0.000	1	114.4953	0.668	3	114.4953	0.668	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:2:1:	3:3:4:	4:2:	C[5,6a]-3:C[5]-4:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CC)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CC)(H){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a])	113.8680	0.000	1	113.8680	0.000	1	114.4953	0.668	3	114.4953	0.668	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN)	C[5,6a](C[5,6a]N[6a]O[5])(C[6a]N[6a]O)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN){1|O<1>,2|C<3>,2|N<3>}	C[5,6a](C[5,6a]N[6a]O[5])(C[6a]N[6a]O)(C[5]C[5]CC){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5]C)(N)	109.3040	0.000	1	109.3040	0.000	1	109.3040	0.000	1	109.3040	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:4:2:	4:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(N[6a]C[6a])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN){3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(N[6a]C[6a]){4|C<3>,4|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N)	109.4685	3.222	2	109.4685	10.383	2	109.4685	10.383	2	109.4685	10.383	2	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(C[6a]C[6a]2)(CN)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){4|C<3>,4|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N)	108.6610	0.000	1	108.6610	0.000	1	108.1815	5.942	4	108.1815	5.942	4	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(C[6a]C[6a]2)(CN)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(C[6a]C[6a]2)(CN){2|C<4>,4|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N)	106.1690	0.000	1	106.1690	0.000	1	108.1815	5.942	4	108.1815	5.942	4	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){4|C<3>,4|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N)	108.9480	3.517	2	108.9480	12.370	2	108.1815	5.942	4	108.1815	5.942	4	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]2H)(CN)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,5]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]2H)(CN){2|C<3>,4|C<4>,8|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[5]C)(C[6a]C[6a]H){1|C<3>,4|C<4>,5|H<1>}	C(C[5]C[5,6a]C[5,5]C[5])(N)	108.8330	0.000	1	108.8330	0.000	1	108.8330	0.000	1	107.7072	0.684	5	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C[6])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN){2|C<3>,4|C<4>,8|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6]C)(C[6a]C[6a]H){1|C<3>,4|C<4>,5|H<1>}	C(C[5]C[5,6a]C[5,6]C[6])(N)	107.2377	0.603	3	107.4257	0.384	4	107.4257	0.384	4	107.7072	0.684	5	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C[6])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN){3|C<3>,3|C<4>,8|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6]C)(C[6a]C[6a]H){1|C<3>,4|C<4>,5|H<1>}	C(C[5]C[5,6a]C[5,6]C[6])(N)	107.9900	0.000	1	107.4257	0.384	4	107.4257	0.384	4	107.7072	0.684	5	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	4:3:2:1:	3:4:3:	4:1:	C[5,5]-4:C[5,6a]-3:C-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CN)(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,5]H)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CN)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CH)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5]H)(N)	111.0300	0.000	1	111.0300	0.000	1	111.0300	0.000	1	111.0300	0.000	1	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	4:3:2:1:	3:4:3:	4:2:	C[5,5]-4:C[5,6a]-3:C-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC)(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a])	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CH)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a])	112.7610	0.317	2	112.7610	0.100	2	112.7610	0.100	2	112.7610	0.100	2	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5,6a]	C	4:3:4:2:	3:4:3:	4:1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CC)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5]C)(N)	111.5313	0.159	3	111.5313	0.025	3	111.5313	0.025	3	111.5313	0.025	3	111.0694	3.635	158	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5a]	C	3:3:3:2:	3:3:4:	4:2:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[5,6a]2C)	C(C[5]C[5,6a]2C[5a])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]C[5a])(CC){1|N<3>,2|H<1>,7|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[5,6a]2C){1|C<4>,1|H<1>,8|C<3>}	C(C[5]C[5,6a]2C[5a])(CC[6a])	114.2700	0.000	1	114.2700	0.000	1	114.2700	0.000	1	114.2700	0.000	1	111.2287	7.154	3	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5a]	C	3:4:2:2:	3:4:3:	4:1:	C[5a]-3:C[5]-4:O[5]-2:C-2:	N[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:N-1:	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H)	C(C[5]C[5a]C[5]O[5])(N)	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5a]C[5]O[5])(N)	109.2430	0.000	1	109.2430	0.000	1	109.2430	0.000	1	109.2430	0.000	1	111.2287	7.154	3	111.0404	3.625	165
474	727	983	0:SP3_SP1_SP2	C[5]	C[5a]	C	3:4:3:2:	3:4:3:	4:1:	C[5a]-3:C[5]-4:N[5]-3:C-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:N-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]C)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H)	C(C[5]C[5a]C[5]N[5])(N)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]C)(CN){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5a]C[5]N[5])(N)	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	111.2287	7.154	3	111.0404	3.625	165