474	727	830	0:SP3_SP-NON_SP2	C[5,5]	C[5,6a]	F	3:4:4:1:	4:3:3:	4:	C[5,6a]-3:C[5,5]-4:C[5]-4:F-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2C)(C[5]C[5]HH)(F)	C[5,6a](C[5,5]C[5,5]C[5]F)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	F(C[5,5]C[5,6a]C[5,5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2C)(C[5]C[5]HH)(F){3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]F)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	F(C[5,5]C[5,6a]C[5,5]C[5])	108.8230	0.000	1	108.8230	0.000	1	108.8230	0.000	1	108.8230	0.000	1	108.8230	0.000	1	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5,6]	C[5,6a]	F	4:3:4:1:	4:3:3:	4:	C[5,5,6]-4:C[5,6a]-3:C[6]-4:F-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(F)	C[5,6a](C[5,6]C[5,5,6]C[6]F)(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)	F(C[5,6]C[5,5,6]C[5,6a]C[6])	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(F){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,5,6]C[6]F)(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	F(C[5,6]C[5,5,6]C[5,6a]C[6])	110.9870	0.000	1	110.9870	0.000	1	110.9870	0.000	1	110.9870	0.000	1	110.9870	0.000	1	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:2:1:1:	3:3:4:	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](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)	F(C[5]C[5,6a]O[5]F)	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>}	F(C[5]C[5,6a]O[5]F)	114.2353	1.250	4	114.2353	1.563	4	114.2353	1.563	4	114.2353	1.563	4	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(F)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(F)2{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]FF){1|O<2>,2|C<3>,2|H<1>}	F(C[5]C[5,6a]C[5]F)	113.1860	1.383	2	113.1860	1.913	2	113.8764	1.052	10	113.7609	1.831	14	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(F)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(F)2{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]FF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]F)	114.0485	0.325	4	114.0490	0.909	8	113.8764	1.052	10	113.7609	1.831	14	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(F)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(F)2{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]FF){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]F)	114.0495	1.420	4	114.0490	0.909	8	113.8764	1.052	10	113.7609	1.831	14	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:F-1:F-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]O)(F)2	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]O)(F)2{1|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5]C[5]FF){1|O<1>,3|C<3>,3|H<1>}	F(C[5]C[5,6a]C[5]F)	114.5370	2.489	2	114.5370	6.195	2	114.5370	6.195	2	113.7609	1.831	14	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:1:1:	3:3:4:	4:	C[5,6a]-3:N[5]-3:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(F)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]FF)	F(C[5]C[5,6a]N[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(F)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]N[5]FF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]N[5]F)	112.4070	1.771	2	112.4070	3.135	2	112.4070	3.135	2	113.7609	1.831	14	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,6a]-3:F-1:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(F)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]FF)(C[6a]C[6a]H)	F(C[5]C[5,6a]2F)	C[5](C[5,6a]C[5,6a]C[6a])2(F)2{2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]FF)(C[6a]C[6a]H){1|H<1>,4|C<3>}	F(C[5]C[5,6a]2F)	112.2230	1.102	4	112.2230	1.214	4	112.2230	1.214	4	112.2230	1.214	4	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:2:1:	3:3:4:	4:	C[5,6a]-3:N[5]-3:C-2:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	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)	F(C[5]C[5,6a]N[5]C)	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>}	F(C[5]C[5,6a]N[5]C)	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:3:1:	3:4:3:	4:	C[5,6a]-3:C[6a]-3:C[5]-3:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]F)(C[6a]C[6a]H)	F(C[5]C[5,6a]C[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(F){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]F)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	F(C[5]C[5,6a]C[6a]C[5])	108.6040	0.000	1	109.4975	1.597	2	109.6423	0.861	3	109.6423	0.861	3	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:3:1:	3:4:3:	4:	C[5,6a]-3:C[6a]-3:C[5]-3:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]F)(C[6a]C[6a]H)	F(C[5]C[5,6a]C[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(F){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]F)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	F(C[5]C[5,6a]C[6a]C[5])	110.3910	0.000	1	109.4975	1.597	2	109.6423	0.861	3	109.6423	0.861	3	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:3:1:	3:4:3:	4:	C[5,6a]-3:C[6a]-3:C[5]-3:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]F)(C[6a]C[6a]H)	F(C[5]C[5,6a]C[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(F){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]F)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	F(C[5]C[5,6a]C[6a]C[5])	109.9320	0.000	1	109.9320	0.000	1	109.6423	0.861	3	109.6423	0.861	3	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(F){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]CF){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	F(C[5]C[5,6a]C[5]C)	108.9410	0.000	1	108.9410	0.000	1	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F){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]CF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]C)	110.9360	0.000	1	111.9770	2.167	2	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F){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]CF){1|F<1>,1|H<1>,1|O<1>,2|C<3>}	F(C[5]C[5,6a]C[5]C)	113.0180	0.000	1	111.9770	2.167	2	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(F){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]CF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]C)	109.5840	1.154	2	109.5840	1.332	2	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(F){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]CF){1|C<3>,1|O<1>,3|H<1>}	F(C[5]C[5,6a]C[5]C)	111.3850	0.000	1	111.3850	0.000	1	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Cl)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|Cl<1>,1|C<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Cl)(C[5]C[5]CF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]C)	112.8110	0.000	1	112.8110	0.000	1	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){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]CF){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(C[5]C[5,6a]C[5]C)	112.3680	0.000	1	111.4600	0.607	4	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){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]CF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]C)	111.4760	0.334	2	111.4600	0.607	4	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){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]CF){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	F(C[5]C[5,6a]C[5]C)	110.5200	0.000	1	111.4600	0.607	4	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CF)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(F){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]CF){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	F(C[5]C[5,6a]C[5]C)	111.6695	0.371	4	111.6695	0.138	4	111.2518	1.501	15	111.2518	1.501	15	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(F)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(F)2{1|F<1>,2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(C[5]C[5]FF){1|C<3>,1|C<4>,1|F<1>,4|H<1>}	F(C[5]C[5,6a]C[5]F)	111.2530	1.352	2	111.2530	1.828	2	112.9390	2.459	10	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(F)2	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]C)(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(F)2{2|F<1>,3|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[6a]C[6a]C)(C[5]C[5]FF){1|C<4>,2|C<3>,4|F<1>}	F(C[5]C[5,6a]C[5]F)	113.4587	1.397	6	113.4587	1.950	6	112.9390	2.459	10	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]O)(F)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]O)(F)2{1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]FF){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	F(C[5]C[5,6a]C[5]F)	113.0660	1.793	2	113.0660	3.216	2	112.9390	2.459	10	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[5a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]FF)(F)2	C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5a,6a]C[5])(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]FF)(F)2{2|F<1>,3|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5a,6a]C[5])(C[5]C[5]FF){1|H<1>,1|S<2>,3|C<3>,4|F<1>}	F(C[5]C[5,6a]C[5]F)	113.0055	2.324	4	113.0055	5.401	4	113.2237	2.177	10	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[5a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]FF)(F)2	C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]FF)(F)2{2|F<1>,3|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]FF){1|C<4>,1|S<2>,3|C<3>,4|F<1>}	F(C[5]C[5,6a]C[5]F)	113.4305	1.445	2	113.3692	0.615	6	113.2237	2.177	10	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[5a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]FF)(F)2	C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]FF)(F)2{2|F<1>,3|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]FF){1|H<1>,1|S<2>,3|C<3>,4|F<1>}	F(C[5]C[5,6a]C[5]F)	113.3385	0.570	4	113.3692	0.615	6	113.2237	2.177	10	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:F-1:F-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]FF)(F)2	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]C[5]FF)	F(C[5]C[5,6a]C[5]F)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]FF)(F)2{4|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]C[5]FF){1|H<1>,2|F<1>,5|C<3>}	F(C[5]C[5,6a]C[5]F)	113.8145	0.677	2	113.8145	0.458	2	113.8145	0.458	2	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:1:1:	3:3:4:	4:	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](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)	F(C[5]C[5,6a]S[5]H)	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>}	F(C[5]C[5,6a]S[5]H)	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	113.1017	2.030	23	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:3:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:C[5]-3:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2F)	F(C[5]C[5,6a]C[5]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(F){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]2F){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	F(C[5]C[5,6a]C[5]2)	110.9170	0.000	1	110.9170	0.000	1	111.4750	0.623	2	111.4750	0.623	2	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:3:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:C[5]-3:F-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2N)(C[5]N[5]O)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2F)	F(C[5]C[5,6a]C[5]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2N)(C[5]N[5]O)(F){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2F){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	F(C[5]C[5,6a]C[5]2)	112.0330	0.000	1	112.0330	0.000	1	111.4750	0.623	2	111.4750	0.623	2	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	3:4:3:1:	3:4:3:	4:	C[5,6a]-3:C[6]-4:C[5]-3:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5]N[5]O)(F)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]F)(C[6a]C[6a]H)	F(C[5]C[5,6a]C[5]C[6])	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5]N[5]O)(F){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	F(C[5]C[5,6a]C[5]C[6])	111.0120	0.000	1	111.0120	0.000	1	111.0120	0.000	1	111.0120	0.000	1	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	4:3:1:1:	3:4:3:	4:	C[5,5]-4:C[5,6a]-3:F-1:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,5]C[5,5]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(F)2	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]FF)(C[6a]C[6a]H)	F(C[5]C[5,6a]C[5,5]F)	C[5](C[5,5]C[5,5]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(F)2{1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]FF)(C[6a]C[6a]H){2|H<1>,4|C<3>}	F(C[5]C[5,6a]C[5,5]F)	111.9580	1.261	4	112.2065	3.189	6	112.2065	3.189	6	112.2065	3.189	6	112.5404	2.983	73	112.4701	3.117	75
474	727	830	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	F	4:3:1:1:	3:4:3:	4:	C[5,5]-4:C[5,6a]-3:F-1:F-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,5]C[5,5]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(F)2	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]FF)(C[6a]C[6a]H)	F(C[5]C[5,6a]C[5,5]F)	C[5](C[5,5]C[5,5]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(F)2{1|H<1>,1|N<2>,2|C<4>,4|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]FF)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	F(C[5]C[5,6a]C[5,5]F)	112.7035	3.231	2	112.2065	3.189	6	112.2065	3.189	6	112.2065	3.189	6	112.5404	2.983	73	112.4701	3.117	75
474	727	846	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C[4,5]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C[4,5]-3:C[5]-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[4,5]-3:C[4]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[4,5]C[4,5]C[4])(C[5]C[5]O)	C[5,6a](C[5,5]C[5,6a]C[4,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	C[4,5](C[5,5]C[5,6a]2C[5])(C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[4,5]C[4,5]C[4])(C[5]C[5]O){1|C<4>,2|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[4,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){1|O<1>,2|H<1>,6|C<3>}	C[4,5](C[5,5]C[5,6a]2C[5])(C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a]){1|O<1>,9|C<3>}	116.9250	0.836	2	116.9250	0.699	2	116.9250	0.699	2	116.9250	0.699	2	116.9250	0.699	2	116.9250	0.699	2
474	727	849	0:SP3_SP2_SP3	C[5]	C[5,6a]	P[6]	3:4:3:1:	3:4:3:	4:2:2:1:	C[5,6a]-3:P[6]-4:C[5]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O[6]-2:O[6]-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(P[6]O[6]2O)(C[5]C[5]C)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]P[6]H)(C[6a]C[6a]H)	P[6](C[5]C[5,6a]C[5]H)(O[6]C[6])2(O)	C[5](C[5,6a]C[5,6a]C[6a])(P[6]O[6]2O)(C[5]C[5]C)(H){1|H<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]P[6]H)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	P[6](C[5]C[5,6a]C[5]H)(O[6]C[6])2(O){1|C<4>,4|C<3>,4|H<1>}	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1
474	727	854	0:SP3_SP2_SP3	C[5,4x6]	C[5,6,6a]	N[3x6]	3:3:4:4:	4:3:3:	4:4:4:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,4x6]-4:N[3x6]-4:	C[5,4x6]-4:C[5,6a,6a]-3:C[5,6,6a]-3:	C[5,4x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2H)	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2(H)	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2H){2|C<4>,4|H<1>,8|C<3>}	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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|H<1>,1|N<3>,2|C<4>,8|C<3>}	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2(H){1|N<3>,4|H<1>,6|C<3>}	110.8990	0.000	1	110.8990	0.000	1	110.8990	0.000	1	109.5307	0.967	4	109.5307	0.967	4	110.2088	3.024	5
474	727	854	0:SP3_SP2_SP3	C[5,4x6]	C[5,6,6a]	N[3x6]	3:3:4:4:	4:3:3:	4:4:4:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,4x6]-4:N[3x6]-4:	C[5,4x6]-4:C[5,6a,6a]-3:C[5a,6,6a]-3:	C[5,4x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2H)	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2(H)	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2H){2|C<4>,4|H<1>,8|C<3>}	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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|H<1>,1|N<3>,2|C<4>,8|C<3>}	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2(H){1|N<3>,4|H<1>,6|C<3>}	108.5610	0.000	1	108.5610	0.000	1	109.0747	0.202	3	109.5307	0.967	4	109.5307	0.967	4	110.2088	3.024	5
474	727	854	0:SP3_SP2_SP3	C[5,4x6]	C[5,6,6a]	N[3x6]	3:3:4:4:	4:3:3:	4:4:4:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,4x6]-4:N[3x6]-4:	C[5,4x6]-4:C[5,6a,6a]-3:C[5a,6,6a]-3:	C[5,4x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[5,4x6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2H)	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2(H)	C[5,4x6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2H){2|C<4>,4|H<1>,8|C<3>}	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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|H<1>,1|N<3>,2|C<4>,8|C<3>}	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2(H){1|N<3>,4|H<1>,6|C<3>}	109.3315	0.091	2	109.3315	0.008	2	109.0747	0.202	3	109.5307	0.967	4	109.5307	0.967	4	110.2088	3.024	5
474	727	854	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:4:4:1:	4:3:3:	4:4:4:1:	C[5,6a]-3:B[5,6a]-4:N[6]-4:H-1:	C[5]-4:C[5,6a]-3:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(B[5,6a]O[6a]2O[5])(N[6]C[6]2H)(H)	C[5,6a](C[5]B[5,6a]N[6]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	N[6](C[5]B[5,6a]C[5,6a]H)(C[6]C[6]HH)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(B[5,6a]O[6a]2O[5])(N[6]C[6]2H)(H){2|B<3>,2|C<3>,2|C<4>,5|H<1>}	C[5,6a](C[5]B[5,6a]N[6]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	N[6](C[5]B[5,6a]C[5,6a]H)(C[6]C[6]HH)2(H){2|C<3>,4|H<1>,4|O<2>}	112.9210	0.000	1	112.9210	0.000	1	112.9210	0.000	1	112.9210	0.000	1	112.9210	0.000	1	110.2088	3.024	5
474	727	856	0:SP3_SP2_SP2	C[5,3x6]	C[5,6,6a]	N[6]	3:3:4:3:	3:3:4:	4:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,3x6]-4:N[6]-3:	C[5,6a,6a]-3:C[5a,6,6a]-3:C[5,3x6]-4:	C[5,3x6]-4:C[6]-3:C-4:	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6,6a])(N[6]C[6]C)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6])	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6,6a]O)(CC[6a]HH)	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6,6a])(N[6]C[6]C){10|C<3>,1|O<1>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6]){10|C<3>,1|C<4>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6,6a]O)(CC[6a]HH){8|C<3>}	106.6890	0.000	1	106.6890	0.000	1	106.6890	0.000	1	106.6890	0.000	1	108.3800	5.719	2	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,3x6]	C[5,6,6a]	N[6]	3:3:4:3:	3:4:3:	4:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,3x6]-4:N[6]-3:	C[5,6a,6a]-3:C[5,3x6]-4:C[5,6,6a]-3:	C[5,3x6]-4:C[6]-3:C-4:	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6,6a])(N[6]C[6]C)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6,6a]O)(CC[6a]HH)	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6,6a])(N[6]C[6]C){10|C<3>,1|O<1>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a]){10|C<3>,1|C<4>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6,6a]O)(CC[6a]HH){8|C<3>}	110.0710	0.000	1	110.0710	0.000	1	110.0710	0.000	1	110.0710	0.000	1	108.3800	5.719	2	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,5,6,6]	C[5,6,6a]	N[6]	3:4:4:3:	3:3:4:	4:3:1:	C[5,6,6a]-3:C[5,5,6]-4:C[5,5,6]-4:N[6]-3:	C[5a,6,6a]-3:C[5,6a,6a]-3:C[5,5,6,6]-4:	C[5,5,6,6]-4:C[6,6a]-3:H-1:	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,5,6]C[5,6,6a]C[5,5]H)(C[5,5,6]C[5,6a]N[6]O[5])(N[6]C[6,6a]H)	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6a,6a]C[5a,6a,6a]C[5,6a])(C[5,5,6,6]C[5,5,6]2N[6])	N[6](C[5,5,6,6]C[5,6,6a]C[5,5,6]2)(C[6,6a]C[6,6a]C[6a])(H)	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,5,6]C[5,6,6a]C[5,5]H)(C[5,5,6]C[5,6a]N[6]O[5])(N[6]C[6,6a]H){1|H<1>,1|O<2>,8|C<3>}	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6a,6a]C[5a,6a,6a]C[5,6a])(C[5,5,6,6]C[5,5,6]2N[6]){1|C<4>,1|N<3>,1|O<2>,2|H<1>,7|C<3>}	N[6](C[5,5,6,6]C[5,6,6a]C[5,5,6]2)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>,6|C<3>}	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,5,6]	C[5,6a]	N[6]	4:3:3:2:	3:4:3:	4:3:1:	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[6,6a]-3:H-1:	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])	N[6](C[5,5,6]C[5,5,6,6]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6a])(H)	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>}	N[6](C[5,5,6]C[5,5,6,6]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	111.0660	0.000	1	111.0660	0.000	1	111.0660	0.000	1	111.0660	0.000	1	111.0660	0.000	1	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,5a]	N[6]	3:4:3:1:	4:3:2:	4:3:4:	C[5,5a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,5a]-3:S[5a]-2:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]C[5]C)(N[6]C[6]C)(H)	C[5,5a](C[5,6]C[5,6]N[6]H)(C[5,5a]C[5a]C[5])(S[5a]C[5a])	N[6](C[5,6]C[5,5a]C[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]C[5]C)(N[6]C[6]C)(H){1|O<1>,2|H<1>,4|C<3>}	C[5,5a](C[5,6]C[5,6]N[6]H)(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|C<4>,3|C<3>,4|H<1>}	N[6](C[5,6]C[5,5a]C[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH){1|C<4>,1|S<2>,4|C<3>}	116.4880	0.000	1	116.4880	0.000	1	116.4880	0.000	1	116.4880	0.000	1	116.4880	0.000	1	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6,6]	3:3:4:1:	4:3:3:	4:3:3:	C[5,6a]-3:N[6,6]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6,6a]-3:C[6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6,6]C[6,6,6a]C[6])(C[5,6]Se[6]C[5]H)(H)	C[5,6a](C[5,6]C[5,6]N[6,6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6,6](C[5,6]C[5,6a]C[5,6]H)(C[6,6,6a]C[6,6a]2)(C[6]C[6]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6,6]C[6,6,6a]C[6])(C[5,6]Se[6]C[5]H)(H){4|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5,6]N[6,6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Se<2>,3|C<3>,5|H<1>}	N[6,6](C[5,6]C[5,6a]C[5,6]H)(C[6,6,6a]C[6,6a]2)(C[6]C[6]H){1|Se<2>,1|C<4>,2|H<1>,5|C<3>}	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1	114.2070	0.000	1	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:2:	4:3:3:	4:3:1:	C[5,6a]-3:N[6]-3:C[5]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[5]N[5]O)(O[6]C[6])	C[5,6a](C[5,6]C[5]N[6]O[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]O[6])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[5]N[5]O)(O[6]C[6]){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5]N[6]O[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5]O[6])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	113.5370	0.000	1	114.2900	1.134	2	114.2900	1.134	2	114.2900	1.134	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:2:	4:3:3:	4:3:1:	C[5,6a]-3:N[6]-3:C[5]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[5]N[5]O)(O[6]C[6])	C[5,6a](C[5,6]C[5]N[6]O[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]O[6])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[5]N[5]O)(O[6]C[6]){4|C<3>,4|H<1>}	C[5,6a](C[5,6]C[5]N[6]O[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5]O[6])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	115.0430	0.000	1	114.2900	1.134	2	114.2900	1.134	2	114.2900	1.134	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5,6a]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)(N[6]C[6]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]2N[6])(C[6]C[6]O)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)(N[6]C[6]H){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H){1|C<4>,3|H<1>,5|C<3>}	N[6](C[5,6]C[5,6a]2N[6])(C[6]C[6]O)(H){3|C<4>,5|C<3>}	110.8185	0.752	2	110.8185	0.565	2	110.8185	0.565	2	110.8185	0.565	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:3:2:	C[5,6a]-3:C[5]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:O-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H)(N[6]C[6]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,6]C[5]N[6]2)(C[6a]C[6a]Br)	N[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]O)(OC)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H)(N[6]C[6]O){1|Br<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,6]C[5]N[6]2)(C[6a]C[6a]Br){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]O)(OC){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	110.9480	0.000	1	110.9480	0.000	1	110.9480	0.000	1	110.9480	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:3:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)(N[6]C[6]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]2N[6])(C[6]C[6]O)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)(N[6]C[6]H){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H){1|C<4>,3|H<1>,5|C<3>}	N[6](C[5,6]C[5,6a]2N[6])(C[6]C[6]O)(CH3){1|H<1>,2|C<4>,5|C<3>}	111.9730	0.045	2	111.9730	0.002	2	112.1340	0.779	8	112.1340	0.779	8	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:3:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]2N[6])(C[6]N[6]O)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)2{1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	N[6](C[5,6]C[5,6a]2N[6])(C[6]N[6]O)(CC[6a]HH){2|C<4>,5|C<3>}	111.9640	1.163	4	111.9640	1.352	4	112.1340	0.779	8	112.1340	0.779	8	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:3:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]2N[6])(C[6]N[6]O)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)2{1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	N[6](C[5,6]C[5,6a]2N[6])(C[6]N[6]O)(CH3){2|C<4>,5|C<3>}	112.6350	0.853	2	112.6350	0.727	2	112.1340	0.779	8	112.1340	0.779	8	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-3:C[6]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]C)(N[6]C[6]H)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]O)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]C)(N[6]C[6]H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]O)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	113.3037	15.994	3	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-3:N[6]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(N[6]C[6,6a]H)(C[6]N[6]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(N[6]C[6,6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,7|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	117.8200	0.000	1	117.8200	0.000	1	117.8200	0.000	1	113.3037	15.994	3	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5a,6]-3:N[6]-3:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(C[5]N[5]O)	C[5,6a](C[5,6]C[5a,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(C[5]N[5]O){1|C<4>,2|H<1>,6|C<3>}	C[5,6a](C[5,6]C[5a,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|O<1>,2|N<3>,5|C<3>}	111.8800	0.000	1	111.8800	0.000	1	111.8800	0.000	1	113.3037	15.994	3	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6]-3:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6])(C[5]N[5]O)(N[6]C[6]C)	C[5,6a](C[5,6]C[6,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(COO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6])(C[5]N[5]O)(N[6]C[6]C){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[6,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(COO){1|C<2>,1|C<4>,1|N<3>,1|O<1>,3|C<3>}	114.9320	0.000	1	114.9320	0.000	1	114.9320	0.000	1	114.4425	0.479	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:N[6]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]C[6])(C[5]N[5]O)(C[6]C[6]C)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]C)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]C[6])(C[5]N[5]O)(C[6]C[6]C){1|C<4>,1|H<1>,7|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]C){1|N<3>,1|O<1>,2|H<1>,7|C<3>}	113.9530	0.000	1	113.9530	0.000	1	113.9530	0.000	1	114.4425	0.479	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[6]C[6]HH)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[6]C[6]HH)(C[5]N[5]O){1|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.6700	0.000	1	113.7835	2.480	2	113.7835	2.480	2	113.7835	2.480	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[6]C[6]HH)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]H)(C[6]C[6]HH)(C[5]N[5]O){1|H<1>,2|C<4>,5|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	114.8970	0.000	1	113.7835	2.480	2	113.7835	2.480	2	113.7835	2.480	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:N[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O){2|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Cl<1>,1|N<2>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	115.8810	0.000	1	114.9057	3.335	3	114.9057	3.335	3	114.2674	2.448	5	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:N[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O){2|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	116.0370	0.000	1	114.9057	3.335	3	114.9057	3.335	3	114.2674	2.448	5	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:N[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O){2|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6]){1|N<3>,1|O<1>,2|C<4>,3|H<1>,5|C<3>}	112.7990	0.000	1	114.9057	3.335	3	114.9057	3.335	3	114.2674	2.448	5	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:O[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]O[6])(C[6]C[6]CC)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]O[6])(C[6]C[6]CC)(C[5]N[5]O){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,7|C<3>}	113.1250	0.000	1	113.3100	0.068	2	113.3100	0.068	2	114.2674	2.448	5	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:O[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]O[6])(C[6]C[6]CC)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]O[6])(C[6]C[6]CC)(C[5]N[5]O){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,1|N<3>,1|O<1>,4|H<1>,6|C<3>}	113.4950	0.000	1	113.3100	0.068	2	113.3100	0.068	2	114.2674	2.448	5	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:3:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:S-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6]S)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]C)(SC[6a]OO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6]S)(H){4|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	114.7990	0.000	1	114.7990	0.000	1	114.7990	0.000	1	114.7990	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:2:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(OH)	C[5,6a](C[5,6]C[5,6]N[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]O)(C[6,6a]C[6,6a]N[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(OH){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]O)(C[6,6a]C[6,6a]N[6a])(H){1|C<4>,1|H<1>,5|C<3>}	107.9250	0.000	1	107.9250	0.000	1	107.9250	0.000	1	107.9250	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5,6]HH)(C[5]N[5]O)(N[6]C[6]H)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]O)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5,6]HH)(C[5]N[5]O)(N[6]C[6]H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	112.5405	2.525	2	112.5405	6.376	2	112.5405	6.376	2	112.5405	6.376	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]HH)(C[5]N[5]O)(N[6]C[6]C)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]O)(COO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]HH)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]O)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	117.4580	0.000	1	117.4580	0.000	1	117.4580	0.000	1	117.4580	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:3:	4:3:3:	4:3:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO)	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]O)(CC[6a]HH){1|C<4>,1|O<2>,4|C<3>}	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	112.5617	6.039	3	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:3:	4:3:3:	4:3:4:	C[5,6a]-3:C[6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]CO)(C[5]N[5]O)(N[6]C[6]C)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]F)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]CO)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|F<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]F){1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	113.8880	0.000	1	113.8880	0.000	1	113.9795	0.017	2	112.5617	6.039	3	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:3:	4:3:3:	4:3:4:	C[5,6a]-3:C[6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]CO)(C[5]N[5]O)(N[6]C[6]C)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]CO)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|O<1>,1|O<2>,3|C<3>,3|C<4>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	114.0710	0.000	1	114.0710	0.000	1	113.9795	0.017	2	112.5617	6.039	3	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:3:	4:3:3:	4:4:3:	C[5,6a]-3:C[6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(N[6]C[6]C)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HO)(COO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HO)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	115.3120	0.000	1	115.3120	0.000	1	115.3120	0.000	1	115.3120	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	4:3:3:1:	4:3:3:	4:3:4:	C[5,6,6]-4:C[5,6a]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[5,6,6]N[6]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6,6]C[5,6a]H)(C[6]C[6]O)(CC[6a]HH)	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(H){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6,6]N[6]H)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	N[6](C[5,6]C[5,6,6]C[5,6a]H)(C[6]C[6]O)(CC[6a]HH){2|C<4>,2|H<1>,3|C<3>}	116.7700	0.000	1	116.7700	0.000	1	116.7700	0.000	1	116.6925	0.012	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	4:3:3:1:	4:3:3:	4:3:4:	C[5,6]-4:C[5,6a]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(H){1|O<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH){1|C<4>,5|C<3>}	116.6150	0.000	1	116.6150	0.000	1	116.6150	0.000	1	116.6925	0.012	2	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	4:3:3:1:	4:3:3:	4:4:3:	C[3,5,6]-4:C[5,6a]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[3,5,6]N[6]H)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	N[6](C[5,6]C[3,5,6]C[5,6a]H)(C[6]C[6]HH)(CC[6a]O)	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(H){4|C<3>,6|H<1>}	C[5,6a](C[5,6]C[3,5,6]N[6]H)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[6](C[5,6]C[3,5,6]C[5,6a]H)(C[6]C[6]HH)(CC[6a]O){1|H<1>,2|C<4>,3|C<3>}	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	4:3:3:3:	4:3:3:	4:3:1:	C[5,6]-4:C[5,6a]-3:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H)	C[5,6a](C[5,6]C[5,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]N[5,6]S)(H)	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H){1|H<1>,1|O<1>,1|S<1>,2|C<4>,2|N<3>,4|C<3>}	C[5,6a](C[5,6]C[5,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]N[5,6]S)(H){1|C<4>,1|O<1>,2|N<3>,4|C<3>}	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,6]-4:C[5,6a]-3:N[6]-3:C-4:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](C[5,6]C[6,6a]C[5]Br)(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(CH3)	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]CH)(COO)	C[5,6](C[5,6]C[6,6a]C[5]Br)(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(CH3){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H){1|Br<1>,1|C<4>,2|H<1>,2|O<2>,3|C<3>}	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]CH)(COO){1|Br<1>,1|C<4>,4|C<3>}	109.1610	0.000	1	109.1610	0.000	1	109.1610	0.000	1	109.1610	0.000	1	113.0769	5.541	39	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP2	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:4:3:	4:4:3:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-3:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H)	N[6](C[5]C[5,6a]2H)(C[6]C[6,6]HH)(C[6]C[6]O)	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	N[6](C[5]C[5,6a]2H)(C[6]C[6,6]HH)(C[6]C[6]O){2|H<1>,2|O<2>,5|C<3>}	113.3120	0.434	2	113.3120	0.188	2	113.3120	0.188	2	113.3120	0.188	2	113.3120	0.188	2	112.9042	6.070	47
474	727	856	0:SP3_SP2_SP3	C[5,4x6]	C[5,6,6a]	N[3x6]	3:3:4:3:	4:3:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,4x6]-4:N[3x6]-3:	C[5,4x6]-4:C[5,6a,6a]-3:C[5,6,6a]-3:	C[5,4x6]-4:C[6,6]-4:C[6,6]-4:	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2)	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2){2|C<4>,5|H<1>,8|C<3>}	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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<4>,2|C<4>,8|C<3>}	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2{1|N<4>,4|H<1>,6|C<3>}	108.9320	0.000	1	108.9320	0.000	1	108.9320	0.000	1	109.9608	0.588	4	109.9608	0.588	4	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,4x6]	C[5,6,6a]	N[3x6]	3:3:4:3:	4:3:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,4x6]-4:N[3x6]-3:	C[5,4x6]-4:C[5,6a,6a]-3:C[5a,6,6a]-3:	C[5,4x6]-4:C[6,6]-4:C[6,6]-4:	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2)	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2	C[5,4x6](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[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2){2|C<4>,5|H<1>,8|C<3>}	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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<4>,2|C<4>,8|C<3>}	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2{1|N<4>,4|H<1>,6|C<3>}	110.6120	0.000	1	110.6120	0.000	1	110.3037	0.177	3	109.9608	0.588	4	109.9608	0.588	4	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,4x6]	C[5,6,6a]	N[3x6]	3:3:4:3:	4:3:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,4x6]-4:N[3x6]-3:	C[5,4x6]-4:C[5,6a,6a]-3:C[5a,6,6a]-3:	C[5,4x6]-4:C[6,6]-4:C[6,6]-4:	C[5,4x6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2)	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2	C[5,4x6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,4x6]C[5,6,6a]2N[3x6])(N[3x6]C[6,6]2){2|C<4>,5|H<1>,8|C<3>}	C[5,6,6a](C[5,4x6]C[5,6,6a]C[5,4x6]N[3x6])(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<4>,2|C<4>,8|C<3>}	N[3x6](C[5,4x6]C[5,6,6a]2C[5,4x6])(C[6,6]C[6,6]HH)2{1|N<4>,4|H<1>,6|C<3>}	110.1495	0.459	2	110.1495	0.211	2	110.3037	0.177	3	109.9608	0.588	4	109.9608	0.588	4	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	N[6]	3:3:3:3:	3:4:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:N[6]-3:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:C[6]-4:C[6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6])(N[6]C[6]2)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6])	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6])(N[6]C[6]2){1|O<2>,4|C<4>,4|H<1>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|N<3>,3|C<4>,7|C<3>}	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2{2|C<4>,4|H<1>,5|C<3>}	113.4820	0.000	1	113.4820	0.000	1	113.5505	0.009	2	113.5505	0.009	2	114.7920	2.606	6	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	N[6]	3:3:3:3:	3:4:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:N[6]-3:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:C[6]-4:C[6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(N[6]C[6]2)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6])	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(N[6]C[6]2){4|H<1>,5|C<3>,5|C<4>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|N<3>,2|C<4>,8|C<3>}	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2{1|C<4>,4|H<1>,6|C<3>}	113.6190	0.000	1	113.6190	0.000	1	113.5505	0.009	2	113.5505	0.009	2	114.7920	2.606	6	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	N[6]	3:3:3:3:	4:3:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:N[6]-3:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:C[6]-4:C[6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6])(N[6]C[6]2)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[3,5,6,6]C[5,6a,6a])(C[5,6a,6a]C[5,6a,6a]2)	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6])(N[6]C[6]2){1|O<2>,4|C<4>,4|H<1>,6|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[3,5,6,6]C[5,6a,6a])(C[5,6a,6a]C[5,6a,6a]2){1|O<2>,3|C<4>,7|C<3>}	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2{2|C<4>,4|H<1>,5|C<3>}	114.7830	0.000	1	114.7830	0.000	1	115.4128	2.799	4	115.4128	2.799	4	114.7920	2.606	6	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	N[6]	3:3:3:3:	4:3:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:N[6]-3:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:C[6]-4:C[6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(N[6]C[6]2)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(N[6]C[6]2){4|H<1>,5|C<3>,5|C<4>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){1|N<3>,2|C<4>,8|C<3>}	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2{1|C<4>,4|H<1>,6|C<3>}	114.6565	1.505	2	115.6227	3.934	3	115.4128	2.799	4	115.4128	2.799	4	114.7920	2.606	6	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	N[6]	3:3:3:3:	4:3:3:	4:4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:N[6]-3:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:C[6]-4:C[6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(N[6]C[6]2)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(N[6]C[6]2){4|H<1>,5|C<3>,5|C<4>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){2|C<4>,9|C<3>}	N[6](C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6]C[6]HH)2{1|C<4>,4|H<1>,6|C<3>}	117.5550	0.000	1	115.6227	3.934	3	115.4128	2.799	4	115.4128	2.799	4	114.7920	2.606	6	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,5a]	N[6]	3:4:3:1:	3:4:3:	4:3:1:	C[5,5a]-3:C[5,6]-4:N[6]-3:H-1:	N[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]N[6]H)(C[5a]C[5a,6a]Cl)	N[6](C[5,6]C[5,5a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(H){1|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]N[6]H)(C[5a]C[5a,6a]Cl){1|C<4>,3|C<3>,4|H<1>}	N[6](C[5,6]C[5,5a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	112.4383	6.650	3	112.4383	44.223	3	112.4383	44.223	3	112.4383	44.223	3	112.4383	44.223	3	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:1:	4:3:3:	3:4:1:	C[5,6a]-3:N[5,6]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6,6a]H)(H)	C[5,6a](C[5,6]N[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[5,6]H)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6,6a]H)(H){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6]N[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[5,6]H)(H){1|H<1>,6|C<3>}	114.9810	0.000	1	114.9810	0.000	1	114.9810	0.000	1	114.9810	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	C[5,6a]-3:N[5,6]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H)	C[5,6a](C[5,6]N[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H){1|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6]N[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH){5|C<3>}	115.4120	0.000	1	115.4120	0.000	1	115.4120	0.000	1	115.4120	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:1:	4:3:3:	4:4:4:	C[5,6a]-3:N[5,6]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(N[6]C[6]C)(H)	C[5,6a](C[5,6]N[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(N[6]C[6]C)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6]N[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	115.3890	0.000	1	115.3890	0.000	1	115.3890	0.000	1	115.3890	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	3:4:4:	C[5,6a]-3:N[6]-3:N[6]-3:C[5]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]C)2(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[5]N[6]2)(C[6a]C[6a]H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]C[5]N[6])(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6,6a]C)2(C[5]C[5]O){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[5]N[6]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,2|O<1>,3|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]C[5]N[6])(CH3){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	110.9660	0.249	2	110.9660	0.062	2	110.9660	0.062	2	110.9660	0.062	2	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:3:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]2N[6])(C[6]N[6]O)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]C)2{1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]N[6]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	N[6](C[5,6]C[5,6a]2N[6])(C[6]N[6]O)(CH3){2|C<4>,5|C<3>}	111.1780	1.643	2	111.1780	2.700	2	111.1780	2.700	2	111.1780	2.700	2	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:4:1:	C[5,6a]-3:C[5]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H)(N[6]C[6]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[5,6]C[5]N[6]2)(C[6a]C[6a]Br)	N[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]CH)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H)(N[6]C[6]O){1|Br<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5,6]C[5]N[6]2)(C[6a]C[6a]Br){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]CH)(H){1|N<3>,1|O<1>,2|O<2>,3|C<3>}	113.4430	0.000	1	113.4430	0.000	1	113.4430	0.000	1	113.4430	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:3:3:	4:3:3:	4:4:1:	N[5a,6]-3:C[5,6a]-3:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:H-1:	C[5,6](N[5a,6]C[5a,6a]C[5a,6])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H)	C[5,6a](C[5,6]N[5a,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[6]CC)(H)	C[5,6](N[5a,6]C[5a,6a]C[5a,6])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]H){1|H<1>,2|C<4>,7|C<3>}	C[5,6a](C[5,6]N[5a,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[6]CC)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	108.0660	0.000	1	108.0660	0.000	1	108.0660	0.000	1	108.0660	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:N[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]N[6])(C[6]C[6,6]CH)(C[5]N[5]O){2|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(N[6]C[6,6]){1|N<3>,1|O<1>,2|C<4>,3|H<1>,5|C<3>}	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1	113.6625	7.407	2	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:3:4:3:	4:3:3:	4:3:2:	C[5,6a]-3:N[6]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:O[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]O[6])(C[6]C[6]CC)(C[5]N[5]O)	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[6]C[6a]O[6])(C[6]C[6]CC)(C[5]N[5]O){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,1|N<3>,1|O<1>,4|H<1>,6|C<3>}	115.5870	0.000	1	115.5870	0.000	1	115.5870	0.000	1	113.6625	7.407	2	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:3:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:S-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]N)(N[6]C[6,6a]S)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]Cl)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]N)(N[6]C[6,6a]S)(H){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]O[5])(C[6a]C[6a]Cl){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	112.6090	0.000	1	112.6090	0.000	1	112.6090	0.000	1	114.6530	8.356	2	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:3:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6a]C[6])(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(C[6]C[6]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6a]C[6])(H){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(C[6]C[6]HH){2|C<4>,4|H<1>,5|C<3>}	116.6970	0.000	1	116.6970	0.000	1	116.6970	0.000	1	114.6530	8.356	2	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:4:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6]H)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H){2|C<3>,3|H<1>,4|C<4>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6]H)(CC[6a]HH){3|C<4>,4|C<3>}	111.5770	0.000	1	111.5770	0.000	1	115.0913	29.611	4	114.9228	22.350	5	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:4:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6]H)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6]H)(CC[6a]HH){3|C<4>,4|C<3>}	112.0910	0.000	1	112.8150	1.048	2	115.0913	29.611	4	114.9228	22.350	5	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:4:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6]H)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,4|C<4>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6]H)(CC[6a]HH){3|C<4>,4|C<3>}	113.5390	0.000	1	112.8150	1.048	2	115.0913	29.611	4	114.9228	22.350	5	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:4:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]O[6]CC)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,4|C<4>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]O[6]CC)(CC[6a]HH){2|C<3>,3|C<4>}	123.1580	0.000	1	123.1580	0.000	1	115.0913	29.611	4	114.9228	22.350	5	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:1:	4:3:3:	4:4:4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:S-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6]S)(H)	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6]S)(H){1|C<4>,2|C<3>,7|H<1>}	C[5,6a](C[5,6]C[5,6]N[6]H)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,5|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	114.9228	22.350	5	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:4:	3:4:3:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(CH3)	C[5,6a](C[5,6a]C[6a,6a]C[5,6])(C[5,6]C[5,6]N[6]C)(C[6a]N[6a]C)	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6])(C[5,6]C[5,6]N[6]C)(C[6a]N[6a]C){4|C<3>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,3|H<1>,4|C<3>}	108.9680	0.000	1	108.9680	0.000	1	108.9680	0.000	1	108.9680	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	N[6]	3:4:3:4:	4:3:3:	4:3:2:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:O-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(N[6]C[6]O)(CH3)	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]N[5a,6]O)(OC)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(N[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]N[5a,6]O)(OC){1|H<1>,1|N<3>,4|C<3>}	107.1700	0.000	1	107.1700	0.000	1	107.1700	0.000	1	107.1700	0.000	1	112.9481	12.518	20	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6,6]	3:3:4:1:	3:4:3:	4:4:3:	C[5,6a]-3:N[6,6]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6,6]-4:P[6,6]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[6,6]C[6,6]P[6,6])(C[5]C[5]HH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[6,6]C[5]H)(C[6a]C[6a]H)	N[6,6](C[5]C[5,6a]C[5]H)(C[6,6]C[6,6a]2H)(P[6,6]O[6]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[6,6]C[6,6]P[6,6])(C[5]C[5]HH)(H){2|O<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[6,6]C[5]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|P<3>,6|H<1>}	N[6,6](C[5]C[5,6a]C[5]H)(C[6,6]C[6,6a]2H)(P[6,6]O[6]2){1|C<4>,2|H<1>,6|C<3>}	112.8190	0.000	1	112.8190	0.000	1	112.8190	0.000	1	112.8190	0.000	1	112.8190	0.000	1	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:2:1:	3:4:3:	4:4:4:	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[6]-4:C[6]-4:	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)	N[6](C[5]C[5,6a]O[5]H)(C[6]C[6]HH)2	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>}	N[6](C[5]C[5,6a]O[5]H)(C[6]C[6]HH)2{1|C<4>,3|C<3>,4|H<1>}	115.5430	0.000	1	115.1570	0.464	4	115.1570	0.464	4	115.1570	0.464	4	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:2:1:	3:4:3:	4:4:4:	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[6]-4:C[6]-4:	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)	N[6](C[5]C[5,6a]O[5]H)(C[6]C[6]HH)2	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>}	N[6](C[5]C[5,6a]O[5]H)(C[6]C[6]HH)2{1|N<3>,3|C<3>,4|H<1>}	114.2740	0.000	1	115.1570	0.464	4	115.1570	0.464	4	115.1570	0.464	4	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:2:1:	3:4:3:	4:4:4:	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[6]-4:C[6]-4:	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)	N[6](C[5]C[5,6a]O[5]H)(C[6]C[6]HH)2	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>}	N[6](C[5]C[5,6a]O[5]H)(C[6]C[6]HH)2{1|O<2>,3|C<3>,4|H<1>}	115.4055	0.582	2	115.1570	0.464	4	115.1570	0.464	4	115.1570	0.464	4	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:3:4:	4:4:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]N[6]H)	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){2|C<4>,5|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]N[6]H){1|H<1>,2|C<4>,6|C<3>}	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2{1|O<2>,4|C<3>,4|H<1>}	110.1395	0.528	2	110.1395	0.279	2	110.1395	0.279	2	110.1395	0.279	2	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a,6a]H)	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){2|C<4>,4|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a,6a]H){2|C<4>,5|C<3>}	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2{1|O<2>,4|C<3>,4|H<1>}	112.4360	0.000	1	112.4360	0.000	1	116.6058	11.371	4	115.4341	14.807	10	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H)	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){2|C<4>,4|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2{1|O<2>,4|C<3>,4|H<1>}	120.6690	0.000	1	117.9957	5.466	3	116.6058	11.371	4	115.4341	14.807	10	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H)	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){2|C<4>,5|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5]C[5,6a]2H)(C[6]C[6]HH)2{1|O<2>,4|C<3>,4|H<1>}	116.6590	0.460	2	117.9957	5.466	3	116.6058	11.371	4	115.4341	14.807	10	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[6]-4:C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H)	N[6](C[6]C[6,6a]C[5a]H)(C[5]C[5,6a]2H)(C[6]C[6]HH)	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){1|C<4>,5|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[5a]H)(C[5]C[5,6a]2H)(C[6]C[6]HH){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	114.3975	4.111	4	114.3975	16.903	4	114.6530	18.000	6	115.4341	14.807	10	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[6]-4:C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H)	N[6](C[6]C[6,6a]N[5a]H)(C[5]C[5,6a]2H)(C[6]C[6]HH)	C[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(H){1|C<4>,1|N<3>,5|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[6]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6,6a]N[5a]H)(C[5]C[5,6a]2H)(C[6]C[6]HH){1|N<2>,2|H<1>,7|C<3>}	115.1640	6.206	2	115.1640	38.509	2	114.6530	18.000	6	115.4341	14.807	10	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:4:4:	C[5,6a]-3:C[5]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]2)2	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[6]2)(C[6a]C[6a]H)	N[6](C[5]C[5,6a]C[5]N[6])(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]2)2{2|C<3>,5|C<4>,9|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[6]2)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>,6|C<4>}	N[6](C[5]C[5,6a]C[5]N[6])(C[6]C[6]HH)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	113.6500	1.949	2	113.9670	8.142	4	113.9670	8.142	4	113.9670	8.142	4	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:3:3:3:	3:4:3:	4:4:4:	C[5,6a]-3:C[5]-3:N[6]-3:N[6]-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]2)2	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[6]2)(C[6a]C[6a]H)	N[6](C[5]C[5,6a]C[5]N[6])(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[6]C[6]2)2{2|C<3>,5|C<4>,9|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[6]2)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>,6|C<4>}	N[6](C[5]C[5,6a]C[5]N[6])(C[6]C[6]HH)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	114.2840	4.497	2	113.9670	8.142	4	113.9670	8.142	4	113.9670	8.142	4	114.4946	10.524	21	113.4923	11.896	55
474	727	856	0:SP3_SP2_SP3	C[5]	C[5,6a]	N[6]	3:4:3:1:	3:4:3:	4:4:4:	C[5,6a]-3:C[5]-4:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(N[6]C[6]2)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[6]H)(C[6a]C[6a]H)	N[6](C[5]C[5,6a]C[5]H)(C[6]C[6]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(N[6]C[6]2)(H){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[6]H)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	N[6](C[5]C[5,6a]C[5]H)(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,6|H<1>}	113.2710	0.000	1	113.2710	0.000	1	113.2710	0.000	1	113.2710	0.000	1	114.4946	10.524	21	113.4923	11.896	55
474	727	856	6:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	N[6]	3:4:3:4:	3:3:4:	4:3:1:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]H)(CH3)	C[5,6,6a](C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]N[6]C)	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]H)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5,6,6a](C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]N[6]C){1|C<4>,2|C<3>,6|H<1>}	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	108.1153	0.154	3	108.1153	0.024	3	108.1153	0.024	3	108.1153	0.024	3	108.1153	0.024	3	108.1634	0.033	5
474	727	856	6:SP3_SP2_SP2	C[5,6]	C[5a,6]	N[6]	3:3:3:2:	4:3:3:	4:3:4:	C[5a,6]-3:N[5]-3:N[6]-3:S[5]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5])	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H)	N[6](C[5,6]C[5a,6]N[5]S[5])(C[6]N[6]H)(CCHH)	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5]){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H){1|N<2>,2|C<4>,3|C<3>}	N[6](C[5,6]C[5a,6]N[5]S[5])(C[6]N[6]H)(CCHH){1|N<2>,4|C<3>}	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	108.2355	0.067	2	108.1634	0.033	5
474	727	856	6:SP3_SP2_SP2	C[5,6]	C[5a,6]	N[6]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5a,6]-3:N[6]-3:C[5]-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(C[5]N[5]O)	C[5a,6](C[5,6]C[5,6a]C[5]N[6])(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)	N[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(C[5]N[5]O){1|C<4>,2|H<1>,6|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]N[6])(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|O<1>,2|N<3>,5|C<3>}	108.4190	0.000	1	108.4190	0.000	1	108.4190	0.000	1	108.4190	0.000	1	108.2355	0.067	2	108.1634	0.033	5
474	727	856	6:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	N[6]	3:4:4:3:	4:3:3:	4:3:2:	C[5,6,6a]-3:C[5,6]-4:C[6]-4:N[6]-3:	C[5,6,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6,6]-4:C[6]-3:O-2:	C[5,6,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(N[6]C[6]O)	C[5,6,6a](C[5,6,6]C[5,6]C[6]N[6])(C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])	N[6](C[5,6,6]C[5,6,6a]C[5,6]C[6])(C[6]C[6]O)(OC)	C[5,6,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(N[6]C[6]O){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6,6a](C[5,6,6]C[5,6]C[6]N[6])(C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6]){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	N[6](C[5,6,6]C[5,6,6a]C[5,6]C[6])(C[6]C[6]O)(OC){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	105.6610	0.000	1	105.6610	0.000	1	105.6610	0.000	1	105.6610	0.000	1	105.6610	0.000	1	105.3457	0.114	3
474	727	856	6:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	N[6]	3:4:3:4:	3:3:4:	4:3:2:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[6]-3:O-2:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]O)(CH3)	C[5,6,6a](C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]N[6]C)	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(OC)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5,6,6a](C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]N[6]C){1|Cl<1>,1|O<2>,2|C<3>,5|H<1>}	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(OC){1|O<2>,2|C<3>,4|H<1>}	105.3870	0.000	1	105.1880	0.079	2	105.1880	0.079	2	105.1880	0.079	2	105.1880	0.079	2	105.3457	0.114	3
474	727	856	6:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	N[6]	3:4:3:4:	3:3:4:	4:3:2:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:C[6]-3:O-2:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]O)(CH3)	C[5,6,6a](C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]N[6]C)	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(OC)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5,6,6a](C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]N[6]C){1|O<2>,2|C<3>,6|H<1>}	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(OC){1|O<2>,2|C<3>,4|H<1>}	104.9890	0.000	1	105.1880	0.079	2	105.1880	0.079	2	105.1880	0.079	2	105.1880	0.079	2	105.3457	0.114	3
474	727	863	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O	3:3:4:1:	4:3:3:	4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:O-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(O)	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]2)	O(C[5,5]C[5,6a]2C[3x5])	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(O){2|H<1>,8|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	O(C[5,5]C[5,6a]2C[3x5])	111.0430	1.294	2	111.0430	1.674	2	111.0430	1.674	2	111.0430	1.674	2	111.3985	2.033	4	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O	3:4:4:1:	4:3:3:	4:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(O)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])	113.1540	0.000	1	113.1540	0.000	1	113.1540	0.000	1	113.1540	0.000	1	111.3985	2.033	4	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	O	4:3:4:1:	4:3:3:	4:	C[5,5,3x6]-4:C[5,6a]-3:C[5]-4:O-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:	C[5,5](C[5,5,3x6]N[5,6,6]2C[6,6])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O)	C[5,6a](C[5,5]C[5,5,3x6]C[5]O)(C[5,6a]N[5,6,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,3x6]C[5,6a]C[5])	C[5,5](C[5,5,3x6]N[5,6,6]2C[6,6])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O){2|C<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5,3x6]C[5]O)(C[5,6a]N[5,6,6]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[5,5]C[5,5,3x6]C[5,6a]C[5])	110.3540	0.000	1	110.3540	0.000	1	110.3540	0.000	1	110.3540	0.000	1	111.3985	2.033	4	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:2:4:1:	3:3:4:	4:	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](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(C[5]C[5,6a]O[5]C)	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(C[5]C[5,6a]O[5]C)	114.1730	0.000	1	114.1730	0.000	1	114.1730	0.000	1	114.1730	0.000	1	111.0289	6.993	7	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:1:	3:3:4:	4:	C[5,6a]-3:N[5]-3:C-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O){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]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]C)	114.9380	0.000	1	114.9380	0.000	1	114.9380	0.000	1	114.9380	0.000	1	111.0289	6.993	7	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:H-1:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(H)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(H)(O){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]C[5]HO){1|Br<1>,1|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6a]C[5]H)	109.5190	1.223	3	109.5190	1.496	3	109.5190	1.496	3	109.5190	1.496	3	111.0289	6.993	7	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:3:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:C-3:O-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O)	C[5,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O){1|O<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]C[5]CO){1|H<1>,1|O<1>,3|C<3>,3|O<2>}	O(C[5]C[5,6a]C[5]C)	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	111.0289	6.993	7	111.1633	4.841	11
474	727	863	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:4:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:C-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(O){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]CO){1|Ru<9>,1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)	108.3930	0.000	1	108.3930	0.000	1	108.3930	0.000	1	108.3930	0.000	1	111.0289	6.993	7	111.1633	4.841	11
474	727	874	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	B[6]	3:4:4:3:	4:3:3:	4:3:3:3:	C[5,6a]-3:B[6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:O[6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[6]C[6a]C[6]H)(C[5]C[5]H)	C[5,6a](C[5,6]B[6]C[5]C[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	B[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)2(O[6]C[6]Li)	C[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[6]C[6a]C[6]H)(C[5]C[5]H){1|Li<3>,1|C<4>,2|H<1>,9|C<3>}	C[5,6a](C[5,6]B[6]C[5]C[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<3>,4|H<1>,5|C<3>}	B[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)2(O[6]C[6]Li){10|C<3>,1|F<2>,2|H<1>,3|F<1>}	107.6745	0.012	2	107.6745	0.000	2	107.6745	0.000	2	107.6745	0.000	2	107.6745	0.000	2	107.6745	0.000	2
474	727	880	0:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	Si	3:4:2:4:	4:3:3:	4:4:4:4:	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-4:C-4:C-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)	Si(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CC3)(CH3)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>}	Si(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CC3)(CH3)2	122.8895	0.803	2	122.8895	0.644	2	122.8895	0.644	2	122.8895	0.644	2	122.8895	0.644	2	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	Si	3:3:3:4:	4:3:3:	4:4:4:4:	C[5,6a]-3:B[5,5]-3:C[5]-3:Si-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(B[5,5]C[5]N[5])(C[5]C[5]B)(SiC3)	C[5,6a](C[5,5]B[5,5]C[5]Si)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	Si(C[5,5]C[5,6a]B[5,5]C[5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])(B[5,5]C[5]N[5])(C[5]C[5]B)(SiC3){1|Si<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]B[5,5]C[5]Si)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|B<3>,1|C<4>,2|H<1>,3|C<3>}	Si(C[5,5]C[5,6a]B[5,5]C[5])(CH3)3	104.8790	0.000	1	104.8790	0.000	1	104.8790	0.000	1	104.8790	0.000	1	109.5853	18.186	3	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	Si	3:3:4:4:	4:3:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:Si-4:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2H)(SiC3)	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)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2H)(SiC3){2|Si<4>,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<4>,1|C<4>,3|H<1>,4|C<3>}	Si(C[5,5]C[5,6a]2C[3x5])(CH3)3	111.9385	1.774	2	111.9385	3.148	2	111.9385	3.148	2	111.9385	3.148	2	109.5853	18.186	3	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	Si	3:3:3:4:	3:4:3:	4:3:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:Si-4:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(SiC[6a]2C)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Si)(C[5,6a,6a]C[5,6a,6a]2)	Si(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(CCHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(SiC[6a]2C){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Si)(C[5,6a,6a]C[5,6a,6a]2){8|C<3>}	Si(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(CCHH)	134.0730	0.000	1	134.0730	0.000	1	134.0730	0.000	1	134.0730	0.000	1	113.7456	826.406	2	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	Si	3:3:3:4:	4:3:3:	4:3:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:Si-4:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(SiC[6a]2C)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]Si)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	Si(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(CCHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(SiC[6a]2C){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]Si)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,8|C<3>}	Si(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(CCHH)	93.4182	0.000	1	93.4182	0.000	1	93.4182	0.000	1	93.4182	0.000	1	113.7456	826.406	2	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,5a]	Si	3:4:4:1:	3:3:4:	4:4:4:1:	C[5,5a]-3:C[5]-4:Si-4:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]Si[5]H)(SiCCH)(H)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(N[5a]C[5a,6a]C)(C[5]C[5]SiH)	Si(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]Si[5]H)(SiCCH)(H){3|C<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(N[5a]C[5a,6a]C)(C[5]C[5]SiH){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]C[5,5a]C[5]H)(CH3)2(H)	115.6990	0.000	1	115.6990	0.000	1	115.6990	0.000	1	115.6990	0.000	1	115.6990	0.000	1	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:2:4:4:	3:4:3:	4:4:4:4:	C[5,6a]-3:O[5]-2:Si-4:Si-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-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)	Si(C[5]C[5,6a]O[5]Si)(CH3)3	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>}	Si(C[5]C[5,6a]O[5]Si)(CH3)3	110.7280	2.135	2	110.7280	4.560	2	110.7280	4.560	2	110.7280	4.560	2	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:3:4:	4:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]C)(C[5]C[5]SiH)	Si(C[5]C[5,6a]C[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]C)(C[5]C[5]SiH){1|H<1>,2|C<3>,2|C<4>}	Si(C[5]C[5,6a]C[5]H)(CH3)3	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:3:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiCCN)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2H)(NC[6]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiCCN)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2H)(NC[6]H)(CH3)2	111.2895	1.998	2	111.2895	3.990	2	111.2895	3.990	2	111.2895	3.990	2	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:3:4:	C[5,6a]-3:C[5,6a]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C[6a]-3:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[6a]C[5]C)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2H)2(C[6a]C[6a]2)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[6a]C[5]C)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2H)2(C[6a]C[6a]2)(CH3)	109.7353	1.036	4	109.7353	1.073	4	109.7353	1.073	4	109.7353	1.073	4	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:1:	C[5,6a]-3:C[5,6a]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:Cl-1:	C[5](C[5,6a]C[5,6a]C[6a])2(SiClCC)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2H)(CH3)2(Cl)	C[5](C[5,6a]C[5,6a]C[6a])2(SiClCC)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2H)(CH3)2(Cl)	109.6522	2.448	4	109.6522	5.991	4	109.6522	5.991	4	109.6522	5.991	4	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(SiC3)(H)	C[5,6a](C[5,6a]C[6a,6a]C[5,5])(C[5]C[5,5]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]C[5,5]H)(CCCH)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(SiC3)(H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,5])(C[5]C[5,5]SiH)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	Si(C[5]C[5,6a]C[5,5]H)(CCCH)3	111.9630	0.000	1	111.9630	0.000	1	111.9630	0.000	1	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2H)2(CCHH)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2H)2(CCHH)2	115.4120	2.092	2	115.4120	4.375	2	112.7583	5.515	12	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2H)2(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2H)2(CH3)2	111.7097	2.018	8	111.7097	4.072	8	112.7583	5.515	12	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]C[5]H)(C[5]C[5,6a]2H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiH)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	Si(C[5]C[5,6a]C[5]H)(C[5]C[5,6a]2H)(CH3)2	114.2990	0.409	2	114.2990	0.167	2	112.7583	5.515	12	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC3)(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)(CCHH)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC3)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]H){2|C<3>,3|H<1>}	Si(C[5]C[5,6a]C[5]H)(CCHH)3	109.6470	0.830	4	109.6470	0.689	4	109.6070	0.525	5	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SiC3)(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)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SiC3)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]C[5]H)(CH3)3	109.4470	0.000	1	109.4470	0.000	1	109.6070	0.525	5	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4: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]C)(SiC[5]CC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]C)	Si(C[5]C[5,6a]C[5]H)(C[5]C[5,6a]2H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC[5]CC)(H){2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]C){1|C<3>,4|C<4>}	Si(C[5]C[5,6a]C[5]H)(C[5]C[5,6a]2H)(CH3)2	108.4760	0.000	1	108.4760	0.000	1	108.5337	0.018	3	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4: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]C)(SiC[5]CC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]C)	Si(C[5]C[5,6a]C[5]H)2(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC[5]CC)(H){2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]SiH)(C[6a]C[6a]C){1|C<3>,4|C<4>}	Si(C[5]C[5,6a]C[5]H)2(CH3)2	108.5625	0.176	2	108.5625	0.031	2	108.5337	0.018	3	111.3666	6.298	21	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:4:	3:4:3:	4:4:4:4:	C[5,6a]-3:B[5]-3:Si-4:Si-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(B[5]Si[5]O)(SiC3)2	C[5,6a](C[5,6a]C[6a]Si[5])(C[5]B[5]Si2)(C[6a]C[6a]H)	Si(C[5]C[5,6a]B[5]Si)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(B[5]Si[5]O)(SiC3)2{2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]Si[5])(C[5]B[5]Si2)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	Si(C[5]C[5,6a]B[5]Si)(CH3)3	109.7000	1.284	2	109.7000	1.649	2	109.7000	1.649	2	110.2162	6.683	10	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:4:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Ge-4:Si-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(GeC[5]CC)(SiC3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]GeSi)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2Ge)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])2(GeC[5]CC)(SiC3){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]GeSi)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2Ge)(CH3)3	109.5245	0.235	2	109.5245	0.055	2	109.5245	0.055	2	110.2162	6.683	10	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:4:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(CH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiC)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2Si)(C[5]C[5,6a]2C)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(CH3){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]SiC)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2Si)(C[5]C[5,6a]2C)(CH3)2	112.6600	0.689	2	112.6600	0.474	2	112.6600	0.474	2	110.2162	6.683	10	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:4:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:Si-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(SiC3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]Si2)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2Si)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(SiC3){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]Si2)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2Si)(CH3)3	106.3290	0.348	2	106.3290	0.121	2	106.3290	0.121	2	110.2162	6.683	10	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:3:4:4:	3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:Si-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(SiC3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]Si2)(C[6a]C[6a]H)	Si(C[5]C[5,6a]2Si)(C[5]C[5,6a]2C)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(SiC3){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]Si2)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5]C[5,6a]2Si)(C[5]C[5,6a]2C)(CH3)2	112.8675	0.361	2	112.8675	0.131	2	112.8675	0.131	2	110.2162	6.683	10	110.8127	5.603	46	111.3909	27.072	54
474	727	880	0:SP3_SP2_SP3	C[5]	C[5,6a]	Si	3:4:4:1:	3:4:3:	4:4:4:4:	C[5,6a]-3:N[5]-4:Si-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]BC)(SiC3)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]SiH)(C[6a]C[6a]H)	Si(C[5]C[5,6a]N[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]BC)(SiC3)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]N[5]SiH)(C[6a]C[6a]H){1|B<4>,1|C<3>,1|C<4>,4|H<1>}	Si(C[5]C[5,6a]N[5]H)(CH3)3	112.6120	2.845	2	112.6120	8.096	2	112.6120	8.096	2	112.6120	8.096	2	110.8127	5.603	46	111.3909	27.072	54
474	727	887	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:S-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]O)(H)	C[5,6a](C[5,6a]C[6a]C[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)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]O)(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]HS){1|C<3>,2|O<2>,4|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1
474	727	888	5:SP3_SP2_SP2	C[5]	C[5,6a]	Se[5]	3:3:1:1:	3:4:3:	4:4:4:	C[5,6a]-3:Se[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]Se[5]HH)(C[6a]C[6a]H)	Se[5](C[5]C[5,6a]HH)2(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2{2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]Se[5]HH)(C[6a]C[6a]H){1|C<3>,1|C<4>,4|H<1>}	Se[5](C[5]C[5,6a]HH)2(CH3){2|C<3>}	105.5320	0.157	4	105.5320	0.025	4	105.5320	0.025	4	105.5320	0.025	4	105.5320	0.025	4	105.5320	0.025	4
474	727	891	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	S[5]	3:2:2:3:	3:4:3:	4:3:	C[5,6a]-3:S[5]-2:S[5]-2:C[5]-3:	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])(S[5]C[5,6a])2(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]S[5]2)(C[6a]C[6a]H)	S[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6a])2(C[5]C[5]O){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5]S[5]2)(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	S[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	112.2910	0.000	1	112.2910	0.000	1	112.2910	0.000	1	112.2910	0.000	1	111.0807	1.102	3	109.7532	5.195	9
474	727	891	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	S[5]	3:3:2:3:	4:3:3:	4:3:	C[5,6a]-3:N[5]-3:S[5]-2:C[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])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O)	C[5,6a](C[5,5]C[5]N[5]S[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	S[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])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O){2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5]N[5]S[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,4|H<1>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	110.4755	0.086	2	110.4755	0.007	2	110.4755	0.007	2	110.4755	0.007	2	111.0807	1.102	3	109.7532	5.195	9
474	727	891	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	S[5]	3:3:3:2:	4:3:3:	4:3:	C[5a,6]-3:N[5]-3:N[6]-3:S[5]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5]-3:	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5])	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H)	S[5](C[5,6]C[5a,6]N[5]N[6])(C[5]C[6a]N[5])	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5]){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H){1|N<2>,2|C<4>,3|C<3>}	S[5](C[5,6]C[5a,6]N[5]N[6])(C[5]C[6a]N[5]){1|C<4>,6|C<3>}	110.5880	0.000	1	110.5880	0.000	1	110.5880	0.000	1	110.5880	0.000	1	110.5880	0.000	1	109.7532	5.195	9
474	727	891	0:SP3_SP2_SP2	C[5]	C[5a]	S[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])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[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>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){1|H<1>,2|C<3>,2|N<2>,2|S<2>}	109.6970	1.947	2	109.6970	3.792	2	109.6970	3.792	2	109.6970	3.792	2	108.7898	7.183	5	109.7532	5.195	9
474	727	891	0:SP3_SP2_SP2	C[5]	C[5a]	S[5]	3:3:2:4:	4:2:2:	3:4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:N[5a]-2:S[5a]-2:	C[5,6a]-3:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH)	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH){4|C<3>}	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	104.5160	0.000	1	104.5160	0.000	1	104.5160	0.000	1	104.5160	0.000	1	108.7898	7.183	5	109.7532	5.195	9
474	727	891	0:SP3_SP2_SP2	C[5]	C[5a]	S[5]	3:3:3:2:	4:2:2:	3:4:	C[5a]-3:C[5a]-3:N[5]-3: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]H)(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])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a]H)(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|H<1>,1|N<2>,1|S<2>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){2|C<3>,2|H<1>,2|N<2>,2|S<2>}	110.0195	1.416	2	110.0195	2.006	2	110.0195	2.006	2	110.0195	2.006	2	108.7898	7.183	5	109.7532	5.195	9
474	727	891	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5,5a]-3:C[5]-4:S[5]-2:S[5]-2:	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[5]C[5]CH)(S[5]C[5])2	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]S[5]2)(N[5a]C[5a,6a]C)	S[5](C[5,5]C[5,5a]C[5]S[5])(C[5]C[5]HH)	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(S[5]C[5])2{2|C<3>,2|C<4>,5|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]S[5]2)(N[5a]C[5a,6a]C){2|H<1>,3|C<3>,3|C<4>}	S[5](C[5,5]C[5,5a]C[5]S[5])(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	111.8200	1.984	4	111.8200	3.935	4	111.8200	3.935	4	111.8200	3.935	4	111.8200	3.935	4	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	S[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5]-3:N[5]-3:S[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]H)(S[5]C[5])	C[5,6a](C[5,5]C[5]N[5]S[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5]N[5]S[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	115.1280	0.000	1	115.1280	0.000	1	115.1280	0.000	1	112.0185	19.338	2	111.2202	6.097	10	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	S[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:N[5]-3:C[5]-3:S[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[5a]C[5])(C[5]N[5]O)(S[5]C[5])	C[5,6a](C[5,5]C[5]N[5]S[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5]){1|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5]N[5]S[5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH){1|N<3>,2|O<1>,3|C<3>}	108.9090	0.000	1	108.9090	0.000	1	108.9090	0.000	1	112.0185	19.338	2	111.2202	6.097	10	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	S[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:S[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[5,5]C[5,6a]2S[5])(S[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5,5]S[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	S[5](C[5,5]C[5,6a]2C[5,5])(C[5]S[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]C[5,6a]2S[5])(S[5]C[5]){4|H<1>,8|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]S[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|H<1>,5|C<3>}	S[5](C[5,5]C[5,6a]2C[5,5])(C[5]S[5]HH){6|C<3>}	109.9610	1.831	4	109.9610	3.352	4	109.9610	3.352	4	111.1732	6.676	6	111.2202	6.097	10	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	S[5]	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:S[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]N[5]H)(S[5]C[5])	C[5,6a](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	S[5](C[5,5]C[5,6a]2C[5])(C[5]N[5]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]N[5]H)(S[5]C[5]){2|H<1>,9|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	S[5](C[5,5]C[5,6a]2C[5])(C[5]N[5]CC){1|H<1>,6|C<3>}	113.5975	2.386	2	113.5975	5.695	2	113.5975	5.695	2	111.1732	6.676	6	111.2202	6.097	10	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	S[5]	4:3:2:1:	3:4:3:	4:4:	N[3x5]-4:C[5,6a]-3:S[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])(S[5]C[5])(H)	C[5,6a](C[5,6a]B[5,5]C[6a])(C[5,5]N[3x5]S[5]H)(C[6a]C[6a]H)	S[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])(S[5]C[5])(H){2|O<2>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]B[5,5]C[6a])(C[5,5]N[3x5]S[5]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	S[5](C[5,5]C[5,6a]N[3x5]H)(C[5]C[5,5]HH){1|B<4>,2|H<1>,3|C<3>}	110.5630	0.045	2	110.5630	0.002	2	110.5630	0.002	2	110.5630	0.002	2	111.2202	6.097	10	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[6,6]-4:S[5]-2:S[5]-2:	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[6,6]C[6,6]C[6]H)(S[5]C[5])2	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]C)	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2{2|C<4>,3|C<3>,8|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]C){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	111.4250	6.701	2	111.4225	25.611	4	110.7972	16.944	6	111.1388	16.561	12	111.1388	16.561	12	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[6,6]-4:S[5]-2:S[5]-2:	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[6,6]C[6,6]C[6]H)(S[5]C[5])2	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]C)	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2{3|C<3>,3|C<4>,7|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]C){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	111.4200	5.651	2	111.4225	25.611	4	110.7972	16.944	6	111.1388	16.561	12	111.1388	16.561	12	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[6,6]-4:S[5]-2:S[5]-2:	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[6,6]C[6,6]C[6]H)(S[5]C[5])2	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]H)	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2{1|C<4>,3|C<3>,9|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	109.5465	1.787	2	109.5465	3.193	2	110.7972	16.944	6	111.1388	16.561	12	111.1388	16.561	12	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[6]-4:S[5]-2:S[5]-2:	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[6]C[3,6]HH)(S[5]C[5])2	C[5a,6](C[5a,6]C[5a,6a]C[3,6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C)	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[3,6]HH)(S[5]C[5])2{1|H<2>,2|C<3>,2|C<4>,6|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[3,6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C){1|C<5>,1|H<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH){1|C<3>,1|C<5>,1|N<3>,4|H<1>}	111.8195	6.165	2	111.8195	38.010	2	111.4803	19.211	6	111.1388	16.561	12	111.1388	16.561	12	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[6]-4:S[5]-2:S[5]-2:	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[6]C[6]HH)(S[5]C[5])2	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C)	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5]C[5])2{1|C<4>,4|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH){1|N<3>,2|C<3>,4|H<1>}	111.3400	6.517	2	111.3107	19.233	4	111.4803	19.211	6	111.1388	16.561	12	111.1388	16.561	12	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	S[5]	3:4:2:2:	3:4:3:	4:4:	C[5a,6]-3:C[6]-4:S[5]-2:S[5]-2:	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[6]C[6]HH)(S[5]C[5])2	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C)	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5]C[5])2{2|C<4>,3|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	111.2815	3.903	2	111.3107	19.233	4	111.4803	19.211	6	111.1388	16.561	12	111.1388	16.561	12	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5,6]	C[5a]	S[5]	3:3:2:2:	3:4:3:	4:4:	C[5a]-3:N[5,6]-3:S[5]-2:S[6]-2:	C[5a,6a]-3:C[5,6]-4:C[5a]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])(S[5]C[5])(S[6]C[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]S[5]S[6])(C[5a]N[5a]H)	S[5](C[5,6]N[5,6]C[5a]S[6])(C[5]C[5]HH)	C[5,6](C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])(S[5]C[5])(S[6]C[6]){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]S[5]S[6])(C[5a]N[5a]H){1|H<1>,3|C<3>,4|C<4>}	S[5](C[5,6]N[5,6]C[5a]S[6])(C[5]C[5]HH){1|C<4>,2|H<1>,3|C<3>}	109.5470	2.956	2	109.5470	8.736	2	109.5470	8.736	2	109.5470	8.736	2	109.5470	8.736	2	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5]	C[5a]	S[5]	3:2:2:4:	4:2:2:	4:4:	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]-4:	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])	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	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>}	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|N<2>,1|O<1>,1|S<2>}	106.8710	0.000	1	106.8710	0.000	1	106.8710	0.000	1	106.8710	0.000	1	110.2677	11.346	3	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5]	C[5a]	S[5]	3:3:2:4:	4:2:2:	4:4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	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]H)(S[5]C[5])(CCCH)	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(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>,1|H<1>,3|C<3>}	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|H<1>,1|N<2>,1|O<1>,1|S<2>}	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.2677	11.346	3	111.0659	9.646	31
474	727	891	0:SP3_SP2_SP3	C[5]	C[5a]	S[5]	4:3:2:1:	4:3:2:	4:4:	C[3,5]-4:C[5a]-3:S[5]-2:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5]-4:C[5]-4:	C[5](C[3,5]C[3,5]C[3]C)(C[5a]C[5a]O[5a])(S[5]C[5])(H)	C[5a](C[5]C[3,5]S[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	S[5](C[5]C[3,5]C[5a]H)(C[5]C[3,5]HH)	C[5](C[3,5]C[3,5]C[3]C)(C[5a]C[5a]O[5a])(S[5]C[5])(H){1|N<3>,2|C<3>,5|H<1>}	C[5a](C[5]C[3,5]S[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,4|C<4>}	S[5](C[5]C[3,5]C[5a]H)(C[5]C[3,5]HH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	113.6070	0.000	1	113.6070	0.000	1	113.6070	0.000	1	113.6070	0.000	1	110.2677	11.346	3	111.0659	9.646	31
474	727	891	5:SP3_SP2_SP2	C[5,5]	C[5,6a]	S[5]	3:4:2:1:	4:3:3:	4:3:	C[5,6a]-3:C[5,5]-4:S[5]-2:H-1:	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]S[5]H)(S[5]C[5,6a])(H)	C[5,6a](C[5,5]C[5,5]S[5]H)(C[5,6a]C[6a]S[5])(C[6a]C[6a]Br)	S[5](C[5,5]C[5,6a]C[5,5]H)(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]S[5]H)(S[5]C[5,6a])(H){1|Br<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]S[5]H)(C[5,6a]C[6a]S[5])(C[6a]C[6a]Br){3|C<3>,3|H<1>}	S[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|S<2>,2|H<1>,4|C<3>}	112.0270	0.000	1	112.0270	0.000	1	112.0270	0.000	1	112.0270	0.000	1	112.0270	0.000	1	104.2155	10.341	8
474	727	891	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	S[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[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(S[5]C[5])	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]N)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5]){1|N<2>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,5|C<3>}	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]N){6|C<3>}	103.2487	0.257	3	103.2487	0.066	3	103.0857	0.528	6	103.0857	0.528	6	103.0857	0.528	6	104.2155	10.341	8
474	727	891	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	S[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[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(S[5]C[5])	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	S[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(S[5]C[5]){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	102.9300	0.000	1	103.4665	0.576	2	103.0857	0.528	6	103.0857	0.528	6	103.0857	0.528	6	104.2155	10.341	8
474	727	891	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	S[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[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(S[5]C[5])	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	S[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(S[5]C[5]){2|H<1>,2|O<1>,2|O<2>,5|C<3>}	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	104.0030	0.000	1	103.4665	0.576	2	103.0857	0.528	6	103.0857	0.528	6	103.0857	0.528	6	104.2155	10.341	8
474	727	891	5:SP3_SP2_SP2	C[5,6]	C[5,6a]	S[5]	3:3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[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(S[5]C[5])	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]S)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5]){1|O<2>,1|S<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,6]C[6,6a]2S[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|S<1>,2|H<1>,5|C<3>}	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]S){6|C<3>}	101.8350	0.000	1	101.8350	0.000	1	103.0857	0.528	6	103.0857	0.528	6	103.0857	0.528	6	104.2155	10.341	8
474	727	891	5:SP3_SP2_SP2	C[5]	C[5,6a]	S[5]	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:C[6a]-3:S[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(S[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2S[5])(C[6a]C[6a]H)	S[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]S)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(S[5]C[5]){1|S<1>,5|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2S[5])(C[6a]C[6a]H){1|S<1>,2|H<1>,5|C<3>}	S[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]S){6|C<3>}	103.1830	0.000	1	103.1830	0.000	1	103.1830	0.000	1	103.1830	0.000	1	103.1830	0.000	1	104.2155	10.341	8
474	727	891	5:SP3_SP2_SP3	C[5,5,6]	C[5,6,6a]	S[5,5]	3:4:2:1:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6,6]-4:S[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)(S[5,5]C[5,5,6])(H)	C[5,6,6a](C[5,5,6]C[5,6,6]S[5,5]H)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	S[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)(S[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[5,6,6]S[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>}	S[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{2|C<3>,2|C<4>,2|H<1>}	102.0215	0.090	2	102.0215	0.008	2	102.0215	0.008	2	102.0215	0.008	2	102.0215	0.008	2	105.3916	1.798	20
474	727	891	5:SP3_SP2_SP3	C[5]	C[5,5a]	S[5]	3:2:1:1:	3:2:4:	4:4:	C[5,5a]-3:S[5]-2:H-1:H-1:	N[5,5a]-3:N[5a]-2:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]S[5]HH)	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2{1|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]S[5]HH){1|H<1>,3|C<3>}	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){1|N<2>,3|C<3>}	105.1391	0.591	8	105.1391	0.350	8	105.1391	0.350	8	105.1391	0.350	8	105.1957	0.335	9	105.3916	1.798	20
474	727	891	5:SP3_SP2_SP3	C[5]	C[5,5a]	S[5]	3:2:1:1:	3:3:4:	4:4:	C[5,5a]-3:S[5]-2:H-1:H-1:	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])(S[5]C[5])(H)2	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]S[5]HH)	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]S[5]HH){1|C<3>,1|H<1>,2|C<4>}	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){4|C<3>}	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1	105.1957	0.335	9	105.3916	1.798	20
474	727	891	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:2:1:1:	3:2:4:	4:4:	C[5,6a]-3:S[5]-2:H-1:H-1:	C[5,6a]-3:N[6a]-2:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])(H)2	C[5,6a](C[5,6a]N[6a]C[5])(N[6a]C[5,6a])(C[5]S[5]HH)	S[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])(H)2{1|C<3>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]N[6a]C[5])(N[6a]C[5,6a])(C[5]S[5]HH){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5]C[5,6a]HH)2{2|N<2>}	106.2215	0.122	2	106.2215	0.015	2	106.2215	0.015	2	106.2215	0.015	2	106.3366	0.047	9	105.3916	1.798	20
474	727	891	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:S[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])(S[5]C[5])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]S[5]HH)	S[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(S[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]S[5]HH){1|C<3>,1|C<4>,3|H<1>}	S[5](C[5]C[5,6a]HH)2{2|C<3>}	106.4092	0.247	5	106.4092	0.061	5	106.4132	0.049	6	106.4132	0.049	6	106.3366	0.047	9	105.3916	1.798	20
474	727	891	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:2:1:1:	3:3:4:	4:4:	C[5,6a]-3:S[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])(S[5]C[5])(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]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(S[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]S[5]HH){2|C<3>,3|H<1>}	S[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	106.4330	0.000	1	106.4330	0.000	1	106.4132	0.049	6	106.4132	0.049	6	106.3366	0.047	9	105.3916	1.798	20
474	727	891	5:SP3_SP2_SP3	C[5]	C[5,6a]	S[5]	3:2:3:1:	3:3:4:	4:4:	C[5,6a]-3:S[5]-2:C-3: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])(S[5]C[5])(COO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]CH)	S[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(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]CH){1|C<3>,4|H<1>}	S[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	106.1070	0.000	1	106.1070	0.000	1	106.1070	0.000	1	106.1070	0.000	1	106.3366	0.047	9	105.3916	1.798	20
474	727	892	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:3:4:1:	3:4:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-3:N-4:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(NH3)(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)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(NH3)(H){2|C<3>,2|H<1>,2|N<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HN)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N(C[5]C[5,6a]C[5,5]H)(H)3	112.5160	0.000	1	112.5160	0.000	1	112.5160	0.000	1	112.5160	0.000	1	113.3005	6.068	4	113.3005	6.068	4
474	727	892	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:4:1:	3:3:4:	4:1:1:1:	C[5,6a]-3:C[5]-4:N-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NH3)(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)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NH3)(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)(H)3	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	113.3005	6.068	4	113.3005	6.068	4
474	727	892	0:SP3_SP2_SP3	C[5]	C[5,6a]	N	3:4:4:1:	3:3:4:	4:4:4:4:	C[5,6a]-3:C[5]-4:N-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(NC3)(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)(CCHH)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(NC3)(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|O<2>,1|S<4>,3|H<1>}	N(C[5]C[5,6a]C[5]H)(CCHH)3	115.2070	1.071	2	115.2070	1.146	2	115.2070	1.146	2	115.2070	1.146	2	113.3005	6.068	4	113.3005	6.068	4
474	727	893	0:SP3_SP2_SP2	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6a,6a]-3:C[5a,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-3:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(OC)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(OC){8|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	107.6725	6.308	4	107.6725	39.785	4	107.6725	39.785	4	107.6725	39.785	4	107.3907	12.199	12	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:4:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5a,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-3:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(OC)	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(OC){8|C<3>}	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	107.2498	1.432	8	107.2498	2.051	8	107.2498	2.051	8	107.2498	2.051	8	107.3907	12.199	12	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	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-3:	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(C[5]C[5,6a]O[5]H)(CCO)	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(C[5]C[5,6a]O[5]H)(CCO)	108.3327	0.417	3	108.3327	0.174	3	108.8325	1.115	4	108.8325	1.115	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	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-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(C[5]C[5,6a]O[5]H)(CC[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(C[5]C[5,6a]O[5]H)(CC[6a]O)	110.3320	0.000	1	110.3320	0.000	1	108.8325	1.115	4	108.8325	1.115	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(OC)(H){1|H<1>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	112.6470	0.000	1	112.6470	0.000	1	114.8800	9.973	2	111.9200	16.341	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OC)(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]HO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	117.1130	0.000	1	117.1130	0.000	1	114.8800	9.973	2	111.9200	16.341	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:3:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(OC)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]H)(CCO)	110.3750	0.000	1	110.3750	0.000	1	108.9600	4.004	2	111.9200	16.341	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:3:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OC)(H)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OC)(H){1|N<2>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(C[5]N[5]HO){1|O<1>,5|C<3>}	O(C[5]C[5,6a]N[5]H)(CCO)	107.5450	0.000	1	107.5450	0.000	1	108.9600	4.004	2	111.9200	16.341	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:1:	3:4:2:	4:3:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(OC)(H)	C[5,6a](C[5,6a]N[6a]C[5])(C[5]N[5]HO)(N[6a]C[6a])	O(C[5]C[5,6a]N[5]H)(CN[6]O)	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(OC)(H){1|O<1>,2|C<3>,2|N<2>}	C[5,6a](C[5,6a]N[6a]C[5])(C[5]N[5]HO)(N[6a]C[6a]){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]N[5]H)(CN[6]O)	108.7120	0.780	3	108.7120	0.609	3	108.7120	0.609	3	108.7120	0.609	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:1:	3:4:3:	3:4:	C[5,6a]-3:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[6a]-3:C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(OC[6a])(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a])(C[5]C[5,6a]2H)	C[5](C[5,6a]C[5,6a]C[6a])2(OC[6a])(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])(C[5]C[5,6a]2H)	109.2620	2.820	2	109.2620	7.952	2	109.2620	7.952	2	109.2620	7.952	2	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	3:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-3:C[5]-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5]C[5,6a]OO)	O(C[5]C[5,6]C[5])(C[5]C[5,6a]2O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5]C[5,6a]OO){1|O<1>,6|C<3>}	O(C[5]C[5,6]C[5])(C[5]C[5,6a]2O)	119.6715	0.238	2	119.6715	0.057	2	119.6715	0.057	2	118.5405	1.730	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	3:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a]-3:C[5,6a,6a]-3:C[5]-4:	C[5]-3:C[5]-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO)	O(C[5]C[5,6]C[5])(C[5]C[5,6a]2O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO){1|O<2>,7|C<3>}	O(C[5]C[5,6]C[5])(C[5]C[5,6a]2O)	117.4095	0.124	2	117.4095	0.015	2	117.4095	0.015	2	118.5405	1.730	4	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:3:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(C[5]C[5,6]2)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH){2|C<4>,4|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO){1|C<4>,7|C<3>}	O(C[5]C[5,6a]2O)(C[5]C[5,6]2)	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	116.1820	1.242	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:3:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a]-3:C[5,6a,6a]-3:C[5]-4:	C[5]-4:C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH)	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(C[5]C[5,6]2)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH){2|C<4>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO){1|O<2>,7|C<3>}	O(C[5]C[5,6a]2O)(C[5]C[5,6]2)	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	116.1820	1.242	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:3:	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-3:	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)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	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>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	117.4300	0.000	1	117.4300	0.000	1	117.4300	0.000	1	116.1820	1.242	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	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-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(C[5]C[5,6a]C[6a]O[5])(CC[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(C[5]C[5,6a]C[6a]O[5])(CC[6a]O)	113.6940	0.000	1	113.6940	0.000	1	113.6940	0.000	1	113.6940	0.000	1	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)(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>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	113.3500	0.000	1	113.3500	0.000	1	115.0515	5.790	2	115.0515	5.790	2	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFN)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFN)(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>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	116.7530	0.000	1	116.7530	0.000	1	115.0515	5.790	2	115.0515	5.790	2	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C-3:O-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])2(CCO)(OC)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC){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>}	O(C[5]C[5,6a]2C)(CC[6a]O)	107.1500	2.874	2	107.1500	8.258	2	107.1500	8.258	2	108.9967	14.360	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OC[6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OC[6a]){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[6a]C[5]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	108.9967	14.360	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC){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]CO){2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	115.2290	0.000	1	115.2290	0.000	1	114.5133	1.836	7	114.5133	1.836	7	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC){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]CO){2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	111.6750	0.000	1	111.6750	0.000	1	114.5133	1.836	7	114.5133	1.836	7	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(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>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	114.1700	0.000	1	114.1700	0.000	1	114.5133	1.836	7	114.5133	1.836	7	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFFN)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFFN)(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>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	115.7910	0.000	1	115.7910	0.000	1	114.5133	1.836	7	114.5133	1.836	7	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC){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]CO){1|C<3>,1|O<1>,1|S<4>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(CCO)	115.2980	0.000	1	115.2980	0.000	1	114.5133	1.836	7	114.5133	1.836	7	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(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|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[5,6a]C[5]C)(CHO)	114.7150	0.000	2	114.7150	0.000	2	114.5133	1.836	7	114.5133	1.836	7	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:4:2:	4:3:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	N[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(N[6a]C[6a,6a])	O(C[5]C[5,6a]2C)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC){1|H<1>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(N[6a]C[6a,6a]){1|O<1>,4|C<3>}	O(C[5]C[5,6a]2C)(CCO)	112.4875	0.218	2	112.4875	0.048	2	112.4875	0.048	2	112.4875	0.048	2	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:3:	C[5,6a]-3:C[5,6a]-3:C-4:O-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[5,6a]N[5,6a]N[6a])(CCHH)(OC)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]2C)(CCO)	112.5205	0.401	2	112.5205	0.161	2	112.5205	0.161	2	112.5205	0.161	2	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(OC)(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]HO){2|Br<1>,1|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	106.7880	0.000	1	106.7880	0.000	1	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HO){2|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	105.0310	0.000	1	105.0310	0.000	1	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(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]HO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	113.3200	0.609	6	113.3200	0.371	6	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	114.0360	0.000	1	114.0360	0.000	1	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)(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]HO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	108.8285	0.360	2	108.8285	0.130	2	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OC)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]H)(CCO)	106.3930	0.000	1	106.3930	0.000	1	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OC)(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]HO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	106.0720	0.000	1	106.0720	0.000	1	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(OC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(OC)(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]HO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	110.6940	0.011	2	110.9763	0.239	3	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(OC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(OC)(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]HO){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	111.5410	0.000	1	110.9763	0.239	3	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(OC)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(OC)(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]HO){1|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	108.9770	0.000	1	108.9770	0.000	1	110.4590	9.463	17	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC[6a])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC[6a])(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]HO){1|C<3>,1|C<4>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	114.2000	0.426	2	114.2000	0.181	2	110.1526	14.056	5	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OC[6a])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OC[6a])(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]HO){1|C<3>,6|H<1>}	O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	108.2710	0.000	1	108.2710	0.000	1	110.1526	14.056	5	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(OC[6a])(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(OC[6a])(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]HO){1|C<3>,1|S<4>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	107.0460	0.662	2	107.0460	0.438	2	110.1526	14.056	5	110.3894	9.904	22	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:4:2:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a])	O(C[5]C[5,6a]C[5]H)(CCO)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a]){1|C<3>,6|H<1>}	O(C[5]C[5,6a]C[5]H)(CCO)	105.1690	0.000	1	105.1690	0.000	1	105.1690	0.000	1	105.1690	0.000	1	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[5,5,6]-4:O-2:H-1:	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[5,5,6]C[5,5,6]2H)(OC)(H)	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,5,6]C[5,6a]H)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(OC)(H){2|C<3>,3|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]HO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]C[5,6a]H)(CC[6a]O)	108.3860	0.000	1	108.3860	0.000	1	108.3860	0.000	1	107.6373	0.617	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:3:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	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[5,5]C[5,5]C[5]H)(OC)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(OC)(H){2|C<3>,2|C<4>,4|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]C[5,5]H)(CCO)	107.2630	0.626	2	107.2630	0.392	2	107.2630	0.392	2	107.6373	0.617	3	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	4:3:2:1:	3:3:4:	4:3:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6]C[6,6a]C[5,6]Br)(C[5,6a]C[5,6a]C[6a])(OC)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(C[5]C[5,6]HO)	O(C[5]C[5,6a]C[5,6]H)(CCO)	C[5](C[5,6]C[6,6a]C[5,6]Br)(C[5,6a]C[5,6a]C[6a])(OC)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(C[5]C[5,6]HO){1|Br<1>,1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,6a]C[5,6]H)(CCO)	115.6060	0.000	1	115.6060	0.000	1	115.6060	0.000	1	115.6060	0.000	1	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP2	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:3:	C[5,5]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])(OC)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(CCO)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])(OC)(H){1|H<1>,1|O<2>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){2|H<1>,2|O<2>,3|C<3>}	O(C[5]C[5,6a]C[5,5]H)(CCO)	109.8345	2.162	2	109.8345	4.673	2	109.8345	4.673	2	109.8345	4.673	2	111.5863	13.934	66	110.9408	15.827	78
474	727	893	0:SP3_SP2_SP3	C[5,3x6]	C[5,6,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6,6a]-3:C[5,6,6]-4:C[4x6]-4:O-2:	C[5,3x6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,3x6]-4:H-1:	C[5,3x6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6,6]C[3x6]C[5]H)(C[4x6]C[6,6]2C[6])(OH)	C[5,6,6a](C[5,3x6]C[5,6,6]C[4x6]O)(C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])	O(C[5,3x6]C[5,6,6a]C[5,6,6]C[4x6])(H)	C[5,3x6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6,6]C[3x6]C[5]H)(C[4x6]C[6,6]2C[6])(OH){1|O<1>,1|O<2>,2|C<3>,3|C<4>,6|H<1>}	C[5,6,6a](C[5,3x6]C[5,6,6]C[4x6]O)(C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6]){2|C<3>,4|C<4>,6|H<1>}	O(C[5,3x6]C[5,6,6a]C[5,6,6]C[4x6])(H)	114.9540	0.000	1	114.9540	0.000	1	114.9540	0.000	1	114.9540	0.000	1	114.9540	0.000	1	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5,6]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:4:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:O-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:S-4:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(OS)	C[5,6a](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(SC[6a]OO)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(OS){1|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|C<3>,5|H<1>}	O(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(SC[6a]OO)	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	111.9145	1.056	2	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5,6]	C[5,6a]	O	4:4:3:2:	4:3:3:	4:1:	C[3x5,6]-4:C[5,5,6]-4:C[5,6a]-3:O-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,5,6]-4:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5]N[5])(C[5,5,6]C[5,5]S[5,6]H)(C[5,6a]C[5,6a]C[6a])(OH)	C[5,6a](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5,6]C[3x5,6]C[5,5,6]C[5,6a])(H)	C[5,5,6](C[3x5,6]C[3x5,6]C[5]N[5])(C[5,5,6]C[5,5]S[5,6]H)(C[5,6a]C[5,6a]C[6a])(OH){1|H<1>,2|C<3>,2|O<1>,4|C<4>}	C[5,6a](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	O(C[5,5,6]C[3x5,6]C[5,5,6]C[5,6a])(H)	112.6410	0.000	1	112.6410	0.000	1	112.6410	0.000	1	112.6410	0.000	1	111.9145	1.056	2	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,5a]-3:C[5,5]-4:C[5]-4:O-2:	C[5a,6a]-3:C[5,5]-4:C[5,5a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5]C[5,5]C[5]O)(C[5,5a]N[5a]C[5])	O(C[5,5]C[5,5a]C[5,5]C[5])(H)	C[5,5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH){1|N<3>,2|C<3>,6|H<1>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5]C[5,5]C[5]O)(C[5,5a]N[5a]C[5]){1|S<4>,2|C<4>,3|C<3>,5|H<1>}	O(C[5,5]C[5,5a]C[5,5]C[5])(H)	113.1750	0.728	2	113.1750	0.530	2	113.1750	0.530	2	113.1063	0.279	3	113.1063	0.279	3	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,5a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,5a]-3:C[5,5]-4:C[5]-4:O-2:	N[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5]2H)(C[5]C[5]HH)(OH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]O)(C[5a]C[5a,6a]H)	O(C[5,5]C[5,5a]C[5,5]C[5])(H)	C[5,5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5]2H)(C[5]C[5]HH)(OH){1|O<1>,3|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]O)(C[5a]C[5a,6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,5a]C[5,5]C[5])(H)	112.9690	0.000	1	112.9690	0.000	1	112.9690	0.000	1	113.1063	0.279	3	113.1063	0.279	3	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	113.8230	0.000	1	113.8230	0.000	1	113.2945	0.321	4	113.2945	0.321	4	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH)	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]N[5,5]C[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(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.6450	0.000	1	112.6450	0.000	1	113.2945	0.321	4	113.2945	0.321	4	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]O)(OH)	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	113.7120	0.000	1	113.7120	0.000	1	113.2945	0.321	4	113.2945	0.321	4	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH)	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH){1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,5]N[5,5]C[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(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.9980	0.000	1	112.9980	0.000	1	113.2945	0.321	4	113.2945	0.321	4	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[5,5]-4:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,6a]C[5]O)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]N[5,6]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,6a]C[5]O)(OH){1|C<4>,1|H<1>,6|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]N[5,6]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,6|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	109.6080	0.000	1	109.6080	0.000	1	109.6080	0.000	1	109.6080	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]N[5,5]N[5]2)(OH)	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]2C[3x5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]N[5,5]N[5]2)(OH){2|H<1>,2|S<4>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|S<4>,2|H<1>,2|N<3>,3|C<3>}	O(C[5,5]C[5,6a]2C[3x5])(H)	114.1560	0.000	1	114.1560	0.000	1	111.3025	16.285	2	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]N[5,5]N[5]2)(OH)	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]2C[3x5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]N[5,5]N[5]2)(OH){2|H<1>,2|S<4>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<3>,4|C<3>}	O(C[5,5]C[5,6a]2C[3x5])(H)	108.4490	0.000	1	108.4490	0.000	1	111.3025	16.285	2	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(OH)	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(OH){1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.3830	0.000	1	112.3830	0.000	1	112.6463	1.187	4	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH){1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,5]N[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.7340	1.317	3	112.7340	1.734	3	112.6463	1.187	4	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[5,5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5]2O)(OH)	C[5,6a](C[5,5]C[5,5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5]2O)(OH){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]N[5,6]O)(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(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	114.4180	0.000	1	114.4180	0.000	1	114.4180	0.000	1	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]O)(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(C[5,5]C[5,6a]C[5,5]N[5])(H)	109.7190	0.686	2	109.5224	0.311	5	109.5224	0.311	5	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]O)(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(C[5,5]C[5,6a]C[5,5]N[5])(H)	110.0080	0.000	1	109.5224	0.311	5	109.5224	0.311	5	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]O)(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(C[5,5]C[5,6a]C[5,5]N[5])(H)	109.0830	0.272	2	109.5224	0.311	5	109.5224	0.311	5	111.2683	4.895	12	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(OC)	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]2C[3x5])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(OC){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	O(C[5,5]C[5,6a]2C[3x5])(CH3)	107.8530	0.000	1	110.0970	10.071	2	110.0970	10.071	2	110.0970	10.071	2	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(OC)	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]2C[3x5])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(OC){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[3x5]O)(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O(C[5,5]C[5,6a]2C[3x5])(CH3)	112.3410	0.000	1	110.0970	10.071	2	110.0970	10.071	2	110.0970	10.071	2	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	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-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(C[5,5]C[5,6a]C[3x5]O[5])(CH3)	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(C[5,5]C[5,6a]C[3x5]O[5])(CH3)	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[5,5]O[5])(H)	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(C[5,5]C[5,6a]C[5,5]O[5])(H)	116.7860	0.000	1	116.7860	0.000	1	112.8209	6.695	8	112.8209	6.695	8	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[5,5]O[5])(H)	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(C[5,5]C[5,6a]C[5,5]O[5])(H)	112.2544	2.195	7	112.2544	4.816	7	112.8209	6.695	8	112.8209	6.695	8	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	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-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(C[5,5]C[5,6a]C[5,5]O[5])(CH3)	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(C[5,5]C[5,6a]C[5,5]O[5])(CH3)	114.2055	0.385	2	114.2055	0.149	2	114.2055	0.149	2	114.2055	0.149	2	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6]C)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]C[5]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6]C)(OH){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]C[5]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,5|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	114.0470	0.000	1	114.0470	0.000	1	114.0470	0.000	1	114.0470	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5,6]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2H)(C[5]C[5]N)(OH)	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2H)(C[5]C[5]N)(OH){1|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,3|C<4>,4|H<1>}	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	112.0970	0.000	1	112.0970	0.000	1	112.0970	0.000	1	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(OH){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Br<1>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.8885	2.743	2	113.6810	2.712	4	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(OH){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>,3|O<2>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.9430	0.000	1	113.6810	2.712	4	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(OH){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|O<2>,3|C<3>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.0040	0.000	1	113.6810	2.712	4	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(OH){1|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	114.5213	2.407	4	114.0907	6.574	6	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(OH){1|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H){1|C<4>,1|O<1>,2|O<2>,3|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.2295	3.642	2	114.0907	6.574	6	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(OH){1|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	117.0060	0.000	1	117.0060	0.000	1	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)(OH){4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	112.9250	0.000	1	112.9250	0.000	1	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>,3|O<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.0320	0.000	1	113.6567	0.482	7	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.9932	0.554	4	113.6567	0.482	7	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	112.6360	0.000	1	113.6567	0.482	7	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]O)(OH){1|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.9560	0.000	1	113.6567	0.482	7	113.9366	3.072	19	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4: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])(OH)	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(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])(OH){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]O)(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(C[5,5]C[5,6a]C[5,5]N[5])(H)	114.9920	0.511	2	114.9920	0.261	2	112.0447	11.801	4	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4: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]H)(OH)	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(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]H)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	109.5430	0.000	1	109.5430	0.000	1	112.0447	11.801	4	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(N[5]C[5]H)(OH)	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(N[5]C[5]H)(OH){2|C<3>,2|H<1>,2|O<1>}	C[5,6a](C[5,5]C[5,5]N[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	108.6520	0.000	1	108.6520	0.000	1	112.0447	11.801	4	113.5447	4.553	24	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[3,5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(OC)	C[5,6a](C[5,5]C[3,5,5]C[5]O)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[3,5,5]C[5,6a]C[5])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(OC){3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[3,5,5]C[5]O)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	O(C[5,5]C[3,5,5]C[5,6a]C[5])(CH3)	117.4150	0.000	1	117.4150	0.000	1	117.4150	0.000	1	117.4150	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[3x5]-4:C[5]-4:O-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]N[5,5]2H)(C[5]C[5]HH)(OH)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5,5]C[3x5]C[5]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]N[5,5]2H)(C[5]C[5]HH)(OH){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5,5]C[3x5]C[5]O)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(C[5,5]C[5,6a]C[3x5]C[5])(H)	112.9397	0.431	3	112.9397	0.185	3	112.9397	0.185	3	111.1190	4.354	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:O-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5,5]C[5]3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5,5]2O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5,5]C[5]3)(OH){1|O<1>,6|C<3>,7|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5,5]2O)(C[6a]C[6a]H){2|C<3>,3|C<4>,5|H<1>}	O(C[5,5]C[5,6a]C[5,5]2)(H)	108.6050	0.000	1	108.4740	0.034	2	108.4740	0.034	2	111.1190	4.354	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:O-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5,5]C[5]3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5,5]2O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5,5]C[5]3)(OH){1|O<2>,6|C<3>,8|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,5]C[5,5]2O)(C[6a]C[6a]H){1|C<3>,4|C<4>,5|H<1>}	O(C[5,5]C[5,6a]C[5,5]2)(H)	108.3430	0.000	1	108.4740	0.034	2	108.4740	0.034	2	111.1190	4.354	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]S[5]CH)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]C[5]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]S[5]CH)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,5]C[5]O)(C[6a]C[6a]H){1|C<4>,1|O<2>,1|S<2>,2|H<1>,4|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	111.0330	1.329	2	111.0330	1.767	2	111.0330	1.767	2	111.1190	4.354	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5,6]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]N[5,6]2H)(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]N[5,6]2H)(C[5]C[5]HH)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,5|H<1>}	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	113.8160	0.000	1	113.8160	0.000	1	113.8160	0.000	1	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5,6]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(C[5,6]C[5,6]C[6]H)(OH)	C[5,6a](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5,6])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(C[5,6]C[5,6]C[6]H)(OH){1|C<4>,1|N<3>,2|C<3>,2|O<1>,4|H<1>}	C[5,6a](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5,6])(H)	114.3040	0.000	2	114.3040	0.000	2	114.3040	0.000	2	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a]O)(OH){2|H<1>,7|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|O<2>,5|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	106.9860	0.000	1	106.9860	0.000	1	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HO)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Br<1>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	108.2000	0.000	1	108.8568	0.647	4	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HO)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>,3|O<2>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	108.1520	0.000	1	108.8568	0.647	4	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HO)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|O<2>,3|C<3>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	109.5375	0.293	2	108.8568	0.647	4	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH){3|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|C<3>,6|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	112.2400	0.000	1	112.2400	0.000	1	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2C)(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2C)(C[5]C[5]HH)(OH){3|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	107.1990	0.000	1	107.1990	0.000	1	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(OH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	107.2820	0.000	1	108.1095	1.370	2	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	108.9370	0.000	1	108.1095	1.370	2	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(OH){1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	112.8680	0.410	3	112.8680	0.168	3	109.7229	5.611	12	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[5,5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]N[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5,6])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]N[5]O)(OH){1|N<3>,2|C<3>,4|C<4>,4|H<1>}	C[5,6a](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5,6])(H)	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	110.6718	7.317	16	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:4:	C[5,6a]-3:C[5]-4:C[5,5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(OC)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(OC){1|S<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|Br<1>,1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)	113.7440	0.000	1	113.7440	0.000	1	113.7440	0.000	1	113.7440	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	3:3:4:	4:1:	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]-4:H-1:	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(C[5,5]C[5,5,6]C[5,6a]O[5])(H)	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(C[5,5]C[5,5,6]C[5,6a]O[5])(H)	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	3:4:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[3x5]O[5])(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(C[5,5]C[5,6a]C[3x5]O[5])(H)	111.5900	0.000	1	111.5900	0.000	1	111.5900	0.000	1	111.5900	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[3x5]O[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(C[5,5]C[5,6a]C[3x5]O[5])(H)	111.0120	0.000	1	111.3267	0.088	3	111.4447	0.159	6	111.0917	1.005	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[3x5]O[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<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(C[5,5]C[5,6a]C[3x5]O[5])(H)	111.4840	0.164	2	111.3267	0.088	3	111.4447	0.159	6	111.0917	1.005	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[3x5]O[5])(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(C[5,5]C[5,6a]C[3x5]O[5])(H)	111.9290	0.000	1	111.5627	0.268	3	111.4447	0.159	6	111.0917	1.005	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[3x5]O[5])(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(C[5,5]C[5,6a]C[3x5]O[5])(H)	111.3795	0.579	2	111.5627	0.268	3	111.4447	0.159	6	111.0917	1.005	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:2:2:	4:3:3:	4:1:	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:H-1:	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(C[5,5]C[5,6a]C[5,5]O[5])(H)	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(C[5,5]C[5,6a]C[5,5]O[5])(H)	108.9740	0.000	1	108.9740	0.000	1	108.9740	0.000	1	111.0917	1.005	7	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	3:4:3:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]N[5,6]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){3|C<4>,5|C<3>,5|H<1>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]N[5,6]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	112.7480	0.794	4	112.7480	0.631	4	112.7810	0.489	9	112.7810	0.489	9	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	3:4:3:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]N[5,6]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){2|C<4>,5|C<3>,6|H<1>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]N[5,6]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	113.2860	0.324	3	112.8074	0.503	5	112.7810	0.489	9	112.7810	0.489	9	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	3:4:3:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]N[5,6]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){3|C<4>,5|C<3>,5|H<1>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]N[5,6]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	112.0895	0.289	2	112.8074	0.503	5	112.7810	0.489	9	112.7810	0.489	9	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	C[5,6a](C[5,5]C[3x5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){1|O<1>,2|C<4>,4|C<3>,6|H<1>}	C[5,6a](C[5,5]C[3x5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	112.3635	0.067	2	111.0500	4.570	5	111.0948	3.668	6	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	C[5,6a](C[5,5]C[3x5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){1|O<1>,3|C<4>,4|C<3>,5|H<1>}	C[5,6a](C[5,5]C[3x5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	110.1743	2.502	3	111.0500	4.570	5	111.0948	3.668	6	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	C[5,6a](C[5,5]C[3x5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){1|O<1>,3|C<4>,4|C<3>,5|H<1>}	C[5,6a](C[5,5]C[3x5]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	111.3190	0.000	1	111.3190	0.000	1	111.0948	3.668	6	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[5,5,6,6]-4:C[5,6a]-3:C[5,6a]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]C[5])(C[5,6a]C[5,6a]C[6a])2(OH)	C[5,6a](C[5,5]C[5,5,6,6]C[5,6a]O)(C[5,6a]C[5,6,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6,6]C[5,6a]2)(H)	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]C[5])(C[5,6a]C[5,6a]C[6a])2(OH){1|O<1>,2|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5,6,6]C[5,6a]O)(C[5,6a]C[5,6,6]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	O(C[5,5]C[5,5,6,6]C[5,6a]2)(H)	106.6810	0.000	1	106.6810	0.000	1	108.8630	9.522	2	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[5,5,6,6]-4:C[5,6a]-3:C[5,6a]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]C[5])(C[5,6a]C[5,6a]C[6a])2(OH)	C[5,6a](C[5,5]C[5,5,6,6]C[5,6a]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6,6]C[5,6a]2)(H)	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]C[5])(C[5,6a]C[5,6a]C[6a])2(OH){1|O<1>,2|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5,6,6]C[5,6a]O)(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(C[5,5]C[5,5,6,6]C[5,6a]2)(H)	111.0450	0.000	1	111.0450	0.000	1	108.8630	9.522	2	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[5,5,6]-4:C[5,6a]-3:N[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(OH)	C[5,6a](C[5,5]C[5,5,6]N[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6]C[5,6a]N[5])(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(OH){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5,6]N[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	O(C[5,5]C[5,5,6]C[5,6a]N[5])(H)	110.2830	0.151	2	110.2830	0.023	2	110.2830	0.023	2	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OH){2|O<2>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O){1|O<1>,2|H<1>,4|C<3>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	114.6870	0.000	2	114.6870	0.000	2	114.6870	0.000	2	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[5,6,6]-4:C[5,6a]-3:N[5,5]-3:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(OH)	C[5,6a](C[5,5]C[5,6,6]N[5,5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6,6]C[5,6a]N[5,5])(H)	C[5,5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(OH){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C[5,6a](C[5,5]C[5,6,6]N[5,5]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	O(C[5,5]C[5,6,6]C[5,6a]N[5,5])(H)	110.5110	0.000	1	110.5110	0.000	1	110.5110	0.000	1	111.1343	5.441	13	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	3:4:3:	4:1:	C[3x5]-4:C[5,6a]-3:C[5,6]-4:O-2:	C[5,6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]C[5,6]O)(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]C[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(OH){1|N<2>,3|C<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,5]C[3x5]C[5,6]O)(C[6a]C[6a]H){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	O(C[5,5]C[5,6a]C[3x5]C[5,6])(H)	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[3x5]-4:C[5,6a]-3:C[5,6]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OH)	C[5,6a](C[5,5]C[3x5]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]C[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OH){1|N<3>,2|C<3>,2|O<1>,3|H<1>,4|C<4>}	C[5,6a](C[5,5]C[3x5]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[3x5]C[5,6])(H)	110.6675	2.327	2	110.6675	5.415	2	111.3448	1.782	5	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[3x5]-4:C[5,6a]-3:C[5,6]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OH)	C[5,6a](C[5,5]C[3x5]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,5]C[5,6a]C[3x5]C[5,6])(H)	C[5,5](C[3x5]C[5,5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OH){1|N<3>,2|C<3>,2|O<1>,3|H<1>,4|C<4>}	C[5,6a](C[5,5]C[3x5]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[3x5]C[5,6])(H)	111.7963	0.304	3	111.7963	0.093	3	111.3448	1.782	5	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5,6,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6,6]C[5,6a]C[5])(H)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	C[5,6a](C[5,5]C[5,5,6,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	O(C[5,5]C[5,5,6,6]C[5,6a]C[5])(H)	113.2964	0.620	7	113.3736	2.712	9	113.3736	2.712	9	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5,6,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6,6]C[5,6a]C[5])(H)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,5]C[5,5,6,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,5,6,6]C[5,6a]C[5])(H)	110.5450	0.000	1	113.3736	2.712	9	113.3736	2.712	9	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5,6,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6,6]C[5,6a]C[5])(H)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH){3|C<3>,3|H<1>,4|C<4>}	C[5,6a](C[5,5]C[5,5,6,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[5,5]C[5,5,6,6]C[5,6a]C[5])(H)	116.7420	0.000	1	113.3736	2.712	9	113.3736	2.712	9	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5,6]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6]C[6,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	C[5,5](C[5,5,6]C[6,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH){2|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	113.2210	0.000	1	113.2210	0.000	1	113.4245	0.083	2	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5,6]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5,6]N[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	C[5,5](C[5,5,6]N[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH){1|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5,6]C[5]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,5,6]C[5,6a]C[5])(H)	113.6280	0.000	1	113.6280	0.000	1	113.4245	0.083	2	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,5]C[5a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH){1|O<2>,1|S<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	113.8120	1.065	2	112.5343	5.464	3	113.2924	4.944	5	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,5]C[5a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH){2|H<1>,2|O<2>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	109.9790	0.000	1	112.5343	5.464	3	113.2924	4.944	5	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(OH){1|O<2>,3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	112.9230	0.000	1	112.9230	0.000	1	113.2924	4.944	5	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,5]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH)	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O)	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH){1|O<2>,2|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]O[5])(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6a]C[5,5]C[5])(H)	115.9360	0.000	1	115.9360	0.000	1	113.2924	4.944	5	112.8760	3.205	21	112.2791	5.464	133	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6])(OH)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6])(OH){1|O<2>,4|C<3>,4|C<4>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(H)	112.9950	3.647	2	112.9950	13.302	2	112.9950	13.302	2	112.9950	13.302	2	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OO){1|O<2>,4|C<3>,4|C<4>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	116.0245	0.817	2	116.0245	0.667	2	113.6887	20.823	4	113.6887	20.823	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	106.8820	0.000	1	111.3530	39.980	2	113.6887	20.823	4	113.6887	20.823	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO){3|C<4>,5|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	115.8240	0.000	1	111.3530	39.980	2	113.6887	20.823	4	113.6887	20.823	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCHH)	111.9735	5.863	2	111.9735	34.370	2	111.0847	14.700	7	111.0847	14.700	7	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|Br<1>,1|C<4>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	114.5465	1.744	2	110.7292	12.904	5	111.0847	14.700	7	111.0847	14.700	7	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	108.1905	0.013	2	110.7292	12.904	5	111.0847	14.700	7	111.0847	14.700	7	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	108.1720	0.000	1	110.7292	12.904	5	111.0847	14.700	7	111.0847	14.700	7	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6,6a]-3:C[5,6,6]-3:C[5,6]-3:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a]-3:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6]C[5,6,6a]C[5,6])(C[5,6]C[5]C[6])(OH)	C[5,6,6a](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6]C[5,6,6]C[5,6]O)(C[5,6a]C[6a]C[5])	O(C[5,6,6]C[5,6,6a]C[5,6,6]C[5,6])(H)	C[5,6,6](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6]C[5,6,6a]C[5,6])(C[5,6]C[5]C[6])(OH){1|C<4>,3|H<1>,5|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6,6a]C[5,6a])(C[5,6,6]C[5,6,6]C[5,6]O)(C[5,6a]C[6a]C[5]){1|C<4>,3|H<1>,5|C<3>}	O(C[5,6,6]C[5,6,6a]C[5,6,6]C[5,6])(H)	109.8375	0.046	2	109.8375	0.002	2	109.8375	0.002	2	109.8375	0.002	2	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[3x6]-3:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3x6]C[3x6]C[6,6])(OO)	C[5,6,6a](C[5,6,6a]C[3,5,6,6]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[3x6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[3x6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3x6]C[3x6]C[6,6])(OO){1|N<4>,1|O<2>,3|C<4>,4|C<3>}	C[5,6,6a](C[5,6,6a]C[3,5,6,6]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[3x6]O)(C[5,6a,6a]C[5,6a,6a]2){1|O<2>,2|C<4>,6|C<3>}	O(C[5,6,6]C[5,6,6a]2C[3x6])(OC)	114.8510	0.000	1	114.8510	0.000	1	113.8525	1.994	2	113.1502	11.679	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[3x6]-3:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3x6]C[3x6]C[6,6])(OO)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6,6]C[5,6,6a]C[3x6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[3x6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3x6]C[3x6]C[6,6])(OO){1|N<4>,1|O<2>,3|C<4>,4|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6,6]C[5,6,6a]C[3x6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[3x6])(OC)	112.8540	0.000	1	112.8540	0.000	1	113.8525	1.994	2	113.1502	11.679	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]2)(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]2)(OO){1|N<3>,2|C<4>,5|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	113.1502	11.679	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6,6a]-3:O-2:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[6,6,6a]C[6,6a,6a]C[6,6,6a])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[6,6,6a]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])	O(C[5,6,6]C[5,6,6a]2C[6,6,6a])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[6,6,6a]C[6,6a,6a]C[6,6,6a])(OO){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[6,6,6a]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|Cl<1>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[6,6,6a])(OC)	115.1380	0.000	1	115.1380	0.000	1	115.1380	0.000	1	113.1502	11.679	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6,6a]-3:O-2:	C[6,6a,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[6,6,6a]C[6,6a,6a]C[6,6,6a])(OO)	C[5,6,6a](C[6,6a,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6]C[5,6,6a]C[6,6,6a]O)(C[5,6a,6a]C[5,6a,6a]C[3x6a])	O(C[5,6,6]C[5,6,6a]2C[6,6,6a])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[6,6,6a]C[6,6a,6a]C[6,6,6a])(OO){1|C<4>,7|C<3>}	C[5,6,6a](C[6,6a,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6]C[5,6,6a]C[6,6,6a]O)(C[5,6a,6a]C[5,6a,6a]C[3x6a]){8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[6,6,6a])(OC)	107.3290	0.000	1	107.3290	0.000	1	107.3290	0.000	1	113.1502	11.679	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCHH)	112.0295	5.233	2	112.0295	27.387	2	113.9844	10.179	5	113.9844	10.179	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	115.4335	0.680	2	115.2877	0.295	3	113.9844	10.179	5	113.9844	10.179	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(OC){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	114.9960	0.000	1	115.2877	0.295	3	113.9844	10.179	5	113.9844	10.179	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	115.7780	0.000	1	110.2585	60.930	2	110.2585	60.930	2	113.5064	24.646	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:O-2:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]C[5,6])(OO){3|C<4>,5|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	104.7390	0.000	1	110.2585	60.930	2	110.2585	60.930	2	113.5064	24.646	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:O-2:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]2)(OO)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]2)(OO){1|N<3>,2|C<4>,5|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	114.3890	0.000	1	114.3890	0.000	1	115.6717	1.247	3	113.5064	24.646	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:O-2:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]N[5a,6,6])(OO)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]N[5a,6,6])(OO){2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){1|Br<1>,1|N<3>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	116.2000	0.000	1	116.3130	0.026	2	115.6717	1.247	3	113.5064	24.646	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:O-2:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]N[5a,6,6])(OO)	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]N[5a,6,6])(OO){2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]C[5a,6,6]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){1|N<3>,1|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	116.4260	0.000	1	116.3130	0.026	2	115.6717	1.247	3	113.5064	24.646	5	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6]O)(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[3,5,6,6]C[5,6,6]O)(OO){1|O<2>,3|C<4>,5|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,2|O<2>,7|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	112.3765	1.549	2	112.3765	2.400	2	113.1232	1.553	4	113.1232	1.553	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2O)(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2O)(OO){2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]O){2|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	113.8700	0.170	2	113.8700	0.029	2	113.1232	1.553	4	113.1232	1.553	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6a,6a]-3:C[5a,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(OC)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(OC){8|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|C<4>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	112.4566	1.189	5	112.4566	1.414	5	112.4566	1.414	5	111.7788	3.103	9	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6a,6a]-3:C[5a,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:Si-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(OSi)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiC3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(OSi){8|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O){1|O<2>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiC3)	110.9315	2.160	4	110.9315	4.665	4	110.9315	4.665	4	111.7788	3.103	9	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-4:	C[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[5,6,6]C[5,6,6a]2C)(OC)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[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[5,6,6]C[5,6,6a]2C)(OC){8|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	111.4570	0.000	1	111.4570	0.000	1	111.4570	0.000	1	112.1600	0.415	3	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5a,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-4:	C[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[5,6,6]C[5,6,6a]2C)(OC)	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[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[5,6,6]C[5,6,6a]2C)(OC){8|C<3>}	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	112.7230	0.000	1	112.7230	0.000	1	112.5115	0.089	2	112.1600	0.415	3	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	3:3:4:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5a,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(OC)	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(OC){8|C<3>}	C[5,6,6a](C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]O)(C[5,6a,6a]C[5,6a,6a]2){1|C<4>,8|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CH3)	112.3000	0.000	1	112.3000	0.000	1	112.5115	0.089	2	112.1600	0.415	3	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	4:3:3:2:	3:4:3:	4:2:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:O-2:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[3,5,6,6]C[5,6,6a]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])	O(C[5,6,6]C[3,5,6,6]C[5,6,6a]2)(OC)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(OO){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[3,5,6,6]C[5,6,6a]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6]){2|C<4>,2|O<2>,6|C<3>}	O(C[5,6,6]C[3,5,6,6]C[5,6,6a]2)(OC)	114.3660	0.239	2	112.3483	9.784	4	112.3483	9.784	4	112.3483	9.784	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	4:3:3:2:	3:4:3:	4:2:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:O-2:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:O-2:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[3,5,6,6]C[5,6,6a]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6])	O(C[5,6,6]C[3,5,6,6]C[5,6,6a]2)(OC)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(OO){3|C<4>,5|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[3,5,6,6]C[5,6,6a]O)(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|C<4>,2|O<2>,7|C<3>}	O(C[5,6,6]C[3,5,6,6]C[5,6,6a]2)(OC)	110.3305	3.607	2	112.3483	9.784	4	112.3483	9.784	4	112.3483	9.784	4	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6a]	O	4:4:3:2:	3:3:4:	4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[5,6,6a]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C-4:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]O[3])(C[3,5,6,6]C[5,6,6a]C[3,3x6]O[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(OC)	C[5,6,6a](C[5,6a,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[3,5,6,6]2O)	O(C[5,6,6]C[3,5,6,6]2C[5,6,6a])(CC3)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]O[3])(C[3,5,6,6]C[5,6,6a]C[3,3x6]O[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(OC){2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[3,5,6,6]2O){2|C<4>,2|O<2>,6|C<3>}	O(C[5,6,6]C[3,5,6,6]2C[5,6,6a])(CC3)	116.1490	0.000	1	116.1490	0.000	1	116.1490	0.000	1	116.1490	0.000	1	112.5832	9.637	51	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6a]	O	4:4:3:2:	4:3:3:	4:1:	C[5,3x6]-4:C[5,6,6]-4:C[5,6a]-3:O-2:	C[5,6,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]2C[5])(C[5,6,6]C[5,3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(OH)	C[5,6a](C[5,6,6]C[5,3x6]C[5,6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6,6]C[5,3x6]C[5,6,6]C[5,6a])(H)	C[5,6,6](C[5,3x6]C[5,6,6]2C[5])(C[5,6,6]C[5,3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(OH){1|C<4>,2|H<1>,2|O<1>,7|C<3>}	C[5,6a](C[5,6,6]C[5,3x6]C[5,6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O(C[5,6,6]C[5,3x6]C[5,6,6]C[5,6a])(H)	110.4670	0.000	1	110.4670	0.000	1	110.7974	0.511	5	110.7974	0.511	5	110.7974	0.511	5	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5,6a]	O	4:4:3:2:	4:3:3:	4:1:	C[5,3x6]-4:C[5,6,6]-4:C[5,6a]-3:O-2:	C[5,6,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[5,6,6]C[5,3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(OH)	C[5,6a](C[5,6,6]C[5,3x6]C[5,6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6,6]C[5,3x6]C[5,6,6]C[5,6a])(H)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[5,6,6]C[5,3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(OH){1|C<4>,2|H<1>,2|O<1>,7|C<3>}	C[5,6a](C[5,6,6]C[5,3x6]C[5,6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O(C[5,6,6]C[5,3x6]C[5,6,6]C[5,6a])(H)	110.8800	0.797	4	110.8800	0.636	4	110.7974	0.511	5	110.7974	0.511	5	110.7974	0.511	5	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5a,6,6]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:O-2:	C[5a,6,6]-3:C[5a,6,6]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]2)(OO)	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(C[5a,6,6]N[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]2)(OO){1|N<3>,2|C<4>,5|C<3>}	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(C[5a,6,6]N[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O){2|C<4>,2|O<2>,6|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	108.0720	0.000	1	108.0720	0.000	1	108.0720	0.000	1	107.2775	1.262	2	107.2775	1.262	2	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6,6]	C[5a,6,6]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:O-2:	C[5a,6,6]-3:N[5a,6,6]-3:C[5,6,6]-4:	C[5,6,6]-4:O-2:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]N[5a,6,6])(OO)	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(N[5a,6,6]C[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6]N[5a,6,6])(OO){2|C<4>,6|C<3>}	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(N[5a,6,6]C[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O){1|Br<1>,1|O<2>,2|C<4>,6|C<3>}	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	106.4830	0.000	1	106.4830	0.000	1	106.4830	0.000	1	107.2775	1.262	2	107.2775	1.262	2	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OH)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(H)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OH){1|C<4>,1|N<2>,1|O<2>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(H)	108.3100	0.000	1	108.3100	0.000	1	108.3100	0.000	1	108.3100	0.000	1	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6,6a]-3:C[5,6a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6,6]C[5])(OO)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6,6]C[5])(OO){1|O<2>,3|C<4>,5|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	115.5890	0.000	1	115.5890	0.000	1	114.0690	2.197	3	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6,6a]-3:C[5,6a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|I<1>,1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[5,6]O){1|C<4>,1|O<2>,7|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	113.9900	0.000	1	113.3090	0.928	2	114.0690	2.197	3	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6,6a]-3:C[5,6a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|N<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	112.6280	0.000	1	113.3090	0.928	2	114.0690	2.197	3	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|C<4>,1|O<1>,1|O<2>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	112.0670	0.000	1	107.9197	12.929	3	109.8870	13.882	5	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|O<2>,2|C<4>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	105.8460	0.239	2	107.9197	12.929	3	109.8870	13.882	5	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO){1|C<4>,1|N<2>,1|O<2>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	112.2720	0.000	1	112.8380	0.641	2	109.8870	13.882	5	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,6,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO){1|C<4>,1|O<1>,1|O<2>,6|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6a]C[5,6]O){1|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	113.4040	0.000	1	112.8380	0.641	2	109.8870	13.882	5	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[6,6]-3:O-2:	C[5,6,6a]-3:C[5,6a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3x6]O[6])(OO)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[6,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3x6]O[6])(OO){4|C<3>,4|C<4>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[6,6]O){2|O<2>,7|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	114.2240	0.000	1	114.2240	0.000	1	114.2240	0.000	1	111.7629	12.441	9	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[6,6]-4:O-2:	C[5,6,6a]-3:C[5,6a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3,3x6]O[6]O)(OO)	C[5,6,6a](C[5,6,6a]C[3,5,6,6]C[5,6a,6a])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[6,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3,3x6]O[6]O)(OO){1|O<2>,3|C<4>,5|C<3>}	C[5,6,6a](C[5,6,6a]C[3,5,6,6]C[5,6a,6a])(C[5,6a,6a]C[5,6a,6a]2)(C[5,6]C[5,6a]C[6,6]O){2|C<4>,3|O<2>,5|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	103.0040	0.000	1	103.0040	0.000	1	103.0040	0.000	1	103.0040	0.000	1	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6,6a]-3:C[5,6a]-3:C[6]-4:O-2:	C[5,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)(OH)	C[5,6,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]O)(C[6,6a]C[6a]C[6])	O(C[5,6]C[5,6,6a]C[5,6a]C[6])(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)(OH){1|C<4>,3|H<1>,4|C<3>}	C[5,6,6a](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]O)(C[6,6a]C[6a]C[6]){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	O(C[5,6]C[5,6,6a]C[5,6a]C[6])(H)	109.3230	0.444	2	109.3230	0.197	2	109.3230	0.197	2	109.3230	0.197	2	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:4:2:	3:4:3:	4:4:	C[5,6,6a]-3:C[6,6]-3:C[5]-4:O-2:	C[5,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6]-4:C-4:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(OC)	C[5,6,6a](C[5,6a]C[5,6]C[6a])(C[5,6]C[6,6]C[5]O)(C[6,6a]C[6a]C[6])	O(C[5,6]C[5,6,6a]C[6,6]C[5])(CH3)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(OC){1|C<4>,2|O<2>,6|C<3>}	C[5,6,6a](C[5,6a]C[5,6]C[6a])(C[5,6]C[6,6]C[5]O)(C[6,6a]C[6a]C[6]){1|O<1>,2|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(C[5,6]C[5,6,6a]C[6,6]C[5])(CH3)	110.2280	0.000	1	110.2280	0.000	1	110.2280	0.000	1	110.2280	0.000	1	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6,6a]-3:C[6,6a]-3:C[5]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[5]C[6a]O[5]H)(OH)	C[5,6,6a](C[5,6]C[6,6a]C[5]O)(C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6])	O(C[5,6]C[5,6,6a]C[6,6a]C[5])(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[5]C[6a]O[5]H)(OH){1|O<2>,7|C<3>}	C[5,6,6a](C[5,6]C[6,6a]C[5]O)(C[5,6a]C[6a]O[5])(C[6,6a]C[6a]C[6]){1|O<1>,3|H<1>,4|C<3>}	O(C[5,6]C[5,6,6a]C[6,6a]C[5])(H)	110.2215	0.402	2	110.2215	0.162	2	110.2215	0.162	2	110.2215	0.162	2	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	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-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(C[5,6]C[5,6,6a]C[6]O[5])(CC[6a]HH)	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(C[5,6]C[5,6,6a]C[6]O[5])(CC[6a]HH)	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:4:3:2:	4:3:3:	4:4:	C[5,6,6a]-3:C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6]-4:Si-4:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5,5]C[5,6]C)(C[5]N[5]O)(OSi)	C[5,6,6a](C[5,6]C[5,6]C[5]O)(C[5,6a]C[6a]N[5])(C[6,6a]C[6a]C[6])	O(C[5,6]C[5,6,6a]C[5,6]C[5])(SiC3)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5,5]C[5,6]C)(C[5]N[5]O)(OSi){1|H<1>,1|N<3>,1|O<2>,3|C<3>,3|C<4>}	C[5,6,6a](C[5,6]C[5,6]C[5]O)(C[5,6a]C[6a]N[5])(C[6,6a]C[6a]C[6]){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	O(C[5,6]C[5,6,6a]C[5,6]C[5])(SiC3)	112.5060	4.256	3	112.5060	18.113	3	112.5060	18.113	3	112.5060	18.113	3	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6,6a]-3:C[5,6]-4:C[5]-4:O-2:	C[6,6a]-3:C[5,6]-4:C[5,6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HH)(OH)	C[5,6,6a](C[6,6a]N[6,6]C[6a])(C[5,6]C[5,6]C[5]O)(C[5,6a]C[6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6]C[5])(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HH)(OH){1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C[5,6,6a](C[6,6a]N[6,6]C[6a])(C[5,6]C[5,6]C[5]O)(C[5,6a]C[6a]C[5]){1|C<4>,3|C<3>,7|H<1>}	O(C[5,6]C[5,6,6a]C[5,6]C[5])(H)	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	110.9390	11.799	21	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5,6]C[5,6,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO){1|C<4>,1|N<2>,1|O<2>,6|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5,6]C[5,6,6a]C[5,6]O){1|O<1>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	100.6370	0.000	1	100.2764	0.260	2	100.2764	0.260	2	102.0559	9.630	3	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5a,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5,6]C[5,6,6a]C[5,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5a,6a])(C[5,6]C[5,6]C[5])(OO){1|C<4>,1|O<1>,1|O<2>,6|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5,6]C[5,6,6a]C[5,6]O){1|O<1>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	99.9158	0.000	1	100.2764	0.260	2	100.2764	0.260	2	102.0559	9.630	3	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[6,6]-3:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3x6]O[6])(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6,6a]C[6,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3x6]O[6])(OO){4|C<3>,4|C<4>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6,6a]C[6,6]O){1|C<4>,2|O<2>,7|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	105.6150	0.000	1	105.6150	0.000	1	105.6150	0.000	1	102.0559	9.630	3	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:4:	C[5,6a]-3:N[5,6]-3:C[6]-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,6]-4:C-4:	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5]C[6])(C[6]C[6]O)(OC)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(C[5,6]N[5,6]C[6]O)	O(C[5,6]C[5,6a]N[5,6]C[6])(CH3)	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5]C[6])(C[6]C[6]O)(OC){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(C[5,6]N[5,6]C[6]O){1|H<1>,2|C<4>,2|O<1>,4|C<3>}	O(C[5,6]C[5,6a]N[5,6]C[6])(CH3)	114.6890	0.000	1	114.6890	0.000	1	114.6890	0.000	1	114.6890	0.000	1	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a,6a]-3:C[5,6]-4:C[5,6a]-3:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a]C[5,6a,6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|I<1>,1|O<2>,2|C<4>,6|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a]C[5,6a,6a]C[5]){1|C<4>,2|O<2>,7|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5,6]-3:C[5,6]-3:O-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5])2(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[5,6]2O)(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]2)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5])2(OC){1|C<4>,1|H<1>,1|O<2>,8|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[5,6]2O)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O(C[5,6]C[5,6a]C[5,6]2)(CH3)	110.6295	0.564	2	110.6295	0.318	2	110.6295	0.318	2	110.6295	0.318	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6]-4:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OH)	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(H)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OH){1|C<4>,1|N<2>,1|O<2>,6|C<3>}	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5]){1|O<1>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(H)	108.9140	0.000	1	108.9140	0.000	1	108.9140	0.000	1	112.0537	3.039	11	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5a,6]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6]C[5a,6]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5a,6]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6]C[5a,6]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5,6]C[5,6a]C[5a,6]N[5,6])(H)	110.9830	0.000	1	110.9830	0.000	1	110.9830	0.000	1	112.0537	3.039	11	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6]C[6,6a]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[6,6a]N[5,6]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(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	113.0880	0.772	3	112.3506	2.188	8	112.5216	2.177	9	112.0537	3.039	11	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6]C[6,6a]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6]C[6,6a]N[5,6]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(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	111.9082	1.697	5	112.3506	2.188	8	112.5216	2.177	9	112.0537	3.039	11	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6]C[6,6a]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[6,6a]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	113.8890	0.000	1	113.8890	0.000	1	112.5216	2.177	9	112.0537	3.039	11	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6]-4:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6,6]C[5])(OO)	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6,6]C[5])(OO){1|O<2>,3|C<4>,5|C<3>}	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5]){2|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	115.6030	0.000	1	115.6030	0.000	1	109.4788	45.648	5	109.4788	45.648	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6]-4:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|C<4>,1|O<1>,1|O<2>,6|C<3>}	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5]){1|O<1>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	102.0990	0.000	1	107.9477	45.236	4	109.4788	45.648	5	109.4788	45.648	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6]-4:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|N<2>,2|C<4>,6|C<3>}	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5]){1|O<1>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	102.1490	0.000	1	107.9477	45.236	4	109.4788	45.648	5	109.4788	45.648	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:3:2:	4:3:3:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6]-4:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO)	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6]C[5])(OO){1|O<2>,2|C<4>,6|C<3>}	C[5,6a](C[5,6]C[5,6,6a]C[5,6]O)(C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5]){2|O<2>,8|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	113.7715	0.207	2	107.9477	45.236	4	109.4788	45.648	5	109.4788	45.648	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6,6a]-3:C[5,6a]-3:C[6,6]-4:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3,3x6]O[6]O)(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6,6a]C[6,6]O)	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	C[5,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a]C[5,6a,6a]C[5,6a])(C[6,6]C[3,3x6]O[6]O)(OO){1|O<2>,3|C<4>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5,6]C[5,6,6a]C[6,6]O){1|C<4>,3|O<2>,7|C<3>}	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	108.8620	0.000	1	108.8620	0.000	1	108.8620	0.000	1	108.8620	0.000	1	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6,6a]-3:C[5,6a]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)(OH)	C[5,6a](C[5,6]C[5,6,6a]C[6]O)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	O(C[5,6]C[5,6,6a]C[5,6a]C[6])(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)(OH){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6,6a]C[6]O)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(C[5,6]C[5,6,6a]C[5,6a]C[6])(H)	109.7065	0.210	2	109.7065	0.044	2	109.7065	0.044	2	112.0143	3.769	6	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[4x6]HH)(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[4x6]HH)(OH){1|H<1>,1|N<3>,2|C<3>,4|C<4>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	114.6100	0.000	1	114.6100	0.000	1	114.6100	0.000	1	112.0143	3.769	6	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HO)(OH)	C[5,6a](C[5,6]N[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HO)(OH){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]N[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	112.8480	0.000	1	112.8480	0.000	1	112.6877	0.027	3	112.0143	3.769	6	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH)	C[5,6a](C[5,6]N[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6]N[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	112.5210	0.000	1	112.6075	0.015	2	112.6877	0.027	3	112.0143	3.769	6	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH)	C[5,6a](C[5,6]N[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[5,6a](C[5,6]N[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	112.6940	0.000	1	112.6075	0.015	2	112.6877	0.027	3	112.0143	3.769	6	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:3:4:2:	4:3:3:	4:2:	C[5,6a]-3:C[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:O-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(OO)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(OH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(OO){2|C<3>,2|C<4>,4|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(OH)	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:2:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:O[6]-2:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(O[6]C[6,6a])(OH)	C[5,6a](C[5,6]C[5,6]O[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]O[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(O[6]C[6,6a])(OH){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5,6]O[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(C[5,6]C[5,6a]C[5,6]O[6])(H)	115.0680	0.443	2	115.0680	0.196	2	115.0680	0.196	2	115.0680	0.196	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(OH){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	112.4080	0.000	1	112.4080	0.000	1	111.1067	1.670	3	112.2012	3.396	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6a]C[6])(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6a]C[6])(OH){4|H<1>,6|C<3>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){4|H<1>,5|C<3>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	109.8240	0.000	1	109.8240	0.000	1	111.1067	1.670	3	112.2012	3.396	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]O)(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]O)(OH){1|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	111.0880	0.000	1	111.0880	0.000	1	111.1067	1.670	3	112.2012	3.396	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6]C[5,6]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,6|H<1>}	C[5,6a](C[5,6]C[5,6]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	114.6370	0.000	1	114.6370	0.000	1	114.6370	0.000	1	112.2012	3.396	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(OH)	C[5,6a](C[5,6]C[5,6]N[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]N[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(OH){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]N[6])(H)	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	112.2012	3.396	5	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[5,6]-4:C[6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(OC)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(OC){1|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,5|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(CH3)	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	111.9430	2.540	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[6,6]-4:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(N[5,6]C[6]S[5])(OC)	C[5,6a](C[5,6]C[6,6]N[5,6]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[6,6]N[5,6])(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(N[5,6]C[6]S[5])(OC){1|O<2>,2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6]C[6,6]N[5,6]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,2|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,6a]C[6,6]N[5,6])(CH3)	113.0700	0.000	1	113.0700	0.000	1	113.0700	0.000	1	111.9430	2.540	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:O-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(OH)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]C[5,6]C[6]O)(C[6a]C[6a]O)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(OH){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5,6]C[5,6]C[6]O)(C[6a]C[6a]O){1|Br<1>,2|C<3>,3|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	112.7625	5.852	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:O-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]HH)(OH)	C[5,6a](C[5,6a]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6,6]O)(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]HH)(OH){1|N<4>,2|C<3>,2|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6,6]O)(C[6a]C[6a]H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6,6])(H)	111.0520	0.000	1	111.0520	0.000	1	111.0520	0.000	1	112.7625	5.852	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[5,6]HH)(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[5,6]HH)(OH){1|O<2>,1|S<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|S<4>,2|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	107.6490	0.000	1	107.6490	0.000	1	111.4700	10.747	4	111.5373	8.065	10	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]CH)(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	114.2010	0.177	2	114.2010	0.031	2	111.4700	10.747	4	111.5373	8.065	10	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH)	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,6|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6])(H)	109.8290	0.000	1	109.8290	0.000	1	111.4700	10.747	4	111.5373	8.065	10	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(OH)	C[5,6a](C[5,6]C[5,6]C[6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(OH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6]C[5,6]C[6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6,6])(H)	107.9800	0.170	2	111.5822	8.062	6	111.5822	8.062	6	111.5373	8.065	10	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	3:4:4:2:	4:3:3:	4:1:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(OH)	C[5,6a](C[5,6]C[5,6]C[6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]C[6,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(OH){1|C<4>,1|N<3>,2|O<1>,3|C<3>,4|H<1>}	C[5,6a](C[5,6]C[5,6]C[6,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(C[5,6]C[5,6a]C[5,6]C[6,6])(H)	113.3833	0.672	4	111.5822	8.062	6	111.5822	8.062	6	111.5373	8.065	10	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	4:3:3:2:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:C[5,6]-3:O-2:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6]C[5,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[5,6]2O)(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]2)(H)	C[5,6](C[5,6]C[5,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6])(OH){1|C<4>,1|N<3>,2|H<1>,2|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5,6]C[5,6]2O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(C[5,6]C[5,6a]C[5,6]2)(H)	112.5240	0.000	1	112.5240	0.000	1	112.5240	0.000	1	112.5240	0.000	1	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	4:3:3:2:	4:3:3:	4:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6]C[5,6a]N[5,6]O)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(OH)	C[5,6a](C[5,6]C[5,6]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	C[5,6](C[5,6]C[5,6a]N[5,6]O)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5,6]N[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	114.6710	0.904	2	114.6710	0.817	2	114.6710	0.817	2	114.6710	0.817	2	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,5,6]-4:C[5,6a]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(OH)	C[5,6a](C[5,6]C[5,5,6]C[6]O)(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)	O(C[5,6]C[5,5,6]C[5,6a]C[6])(H)	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(OH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,5,6]C[6]O)(C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(C[5,6]C[5,5,6]C[5,6a]C[6])(H)	113.6993	0.127	3	113.6993	0.016	3	113.6993	0.016	3	111.6513	16.789	4	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5,6a]	O	4:3:4:2:	4:3:3:	4:1:	C[5,6,6]-4:C[5,6a]-3:C[6]-4:O-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(OH)	C[5,6a](C[5,6]C[5,6,6]C[6]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)	O(C[5,6]C[5,6,6]C[5,6a]C[6])(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(OH){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[5,6a](C[5,6]C[5,6,6]C[6]O)(C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	O(C[5,6]C[5,6,6]C[5,6a]C[6])(H)	105.5070	0.000	1	105.5070	0.000	1	105.5070	0.000	1	111.6513	16.789	4	111.4690	13.574	59	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5a,6]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5a,6]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(OH)	C[5a,6](C[5,6]C[5,6a]N[5,6]O)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	O(C[5,6]C[5,6a]C[5a,6]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[5a,6](C[5,6]C[5,6a]N[5,6]O)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	O(C[5,6]C[5,6a]C[5a,6]N[5,6])(H)	107.1660	0.000	1	107.1660	0.000	1	107.1660	0.000	1	107.1660	0.000	1	107.1660	0.000	1	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5,6]	C[5a]	O	4:4:3:2:	4:3:2:	4:4:	C[5,5,6]-4:C[5,6]-4:C[5a]-3:O-2:	C[5,6]-4:N[5a]-3:N[5a]-2:	C[5,6]-4:C-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5a]N[5a]2)(OC)	C[5a](C[5,6]C[5,5,6]C[5,6]O)(N[5a]N[5a]H)(N[5a]N[5a])	O(C[5,6]C[5,5,6]C[5,6]C[5a])(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5a]N[5a]2)(OC){2|N<2>,3|C<4>,4|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]O)(N[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,4|C<4>}	O(C[5,6]C[5,5,6]C[5,6]C[5a])(CH3)	106.3140	1.308	2	106.3140	1.711	2	106.3140	1.711	2	106.3140	1.711	2	106.3140	1.711	2	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,5a]	O	3:3:2:1:	3:4:2:	4:1:	C[5,5a]-3:C[5,6a]-3:O-2:H-1:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5]-4:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HO)(N[5a]N[5a])	O(C[5]C[5,5a]C[5,6a]H)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HO)(N[5a]N[5a]){1|H<1>,3|C<3>}	O(C[5]C[5,5a]C[5,6a]H)(H)	114.7670	0.000	1	114.7670	0.000	1	114.7670	0.000	1	114.7670	0.000	1	113.3259	8.370	7	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,5a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,5a]-3:C[5,6a]-3:C-4:O-2:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH)	C[5,5a](N[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CO)(C[5a]O[5a]O)	O(C[5]C[5,5a]C[5,6a]C)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C[5,5a](N[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CO)(C[5a]O[5a]O){2|C<3>}	O(C[5]C[5,5a]C[5,6a]C)(H)	112.1460	2.639	2	112.1460	6.964	2	112.1460	6.964	2	112.1460	6.964	2	113.3259	8.370	7	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,5a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,5a]-3:C[5,6]-4:O-2:H-1:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]C[6]H)(OC)(H)	C[5,5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HO)	O(C[5]C[5,5a]C[5,6]H)(CC[4]CC)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]C[6]H)(OC)(H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C[5,5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HO){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,5a]C[5,6]H)(CC[4]CC)	115.4800	0.000	1	115.4800	0.000	1	115.4800	0.000	1	111.9460	24.978	2	113.3259	8.370	7	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,5a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,5a]-3:C[5]-4:O-2:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(OC)(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6])(C[5]C[5]HO)	O(C[5]C[5,5a]C[5]H)(CC3)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(OC)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6])(C[5]C[5]HO){2|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5a]C[5]H)(CC3)	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	111.9460	24.978	2	113.3259	8.370	7	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,5a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,5a]-3:C[5]-4:C-3:O-2:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	O(C[5]C[5,5a]C[5]C)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	O(C[5]C[5,5a]C[5]C)(H)	113.9730	0.000	1	113.9730	0.000	1	113.9730	0.000	1	113.9730	0.000	1	113.3259	8.370	7	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,5a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,5a]-3:C[5]-4:C-4:O-2:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	O(C[5]C[5,5a]C[5]C)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	O(C[5]C[5,5a]C[5]C)(H)	116.3570	0.000	1	116.3570	0.000	1	116.3570	0.000	1	116.3570	0.000	1	113.3259	8.370	7	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:1:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]H)(H)	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(C[5]C[5,6a]O[5]H)(H)	110.1570	0.542	4	110.1570	0.294	4	110.9835	2.873	10	110.9835	2.873	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:1:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]H)(H)	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(C[5]C[5,6a]O[5]H)(H)	111.0700	0.000	1	111.0700	0.000	1	110.9835	2.873	10	110.9835	2.873	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:1:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]H)(H)	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(C[5]C[5,6a]O[5]H)(H)	115.3110	0.000	1	115.3110	0.000	1	110.9835	2.873	10	110.9835	2.873	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:1:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]H)(H)	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(C[5]C[5,6a]O[5]H)(H)	110.0090	0.000	1	110.7065	1.068	4	110.9835	2.873	10	110.9835	2.873	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:1:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]H)(H)	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(C[5]C[5,6a]O[5]H)(H)	110.2980	0.298	2	110.7065	1.068	4	110.9835	2.873	10	110.9835	2.873	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:1:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]H)(H)	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(C[5]C[5,6a]O[5]H)(H)	112.2210	0.000	1	110.7065	1.068	4	110.9835	2.873	10	110.9835	2.873	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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-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(C[5]C[5,6a]O[5]H)(CCHH)	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(C[5]C[5,6a]O[5]H)(CCHH)	108.0330	0.563	2	108.0330	0.317	2	108.7360	0.793	4	108.9846	1.086	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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-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(C[5]C[5,6a]O[5]H)(CH3)	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(C[5]C[5,6a]O[5]H)(CH3)	109.4390	0.293	2	109.4390	0.086	2	108.7360	0.793	4	108.9846	1.086	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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-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(C[5]C[5,6a]O[5]H)(CH3)	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(C[5]C[5,6a]O[5]H)(CH3)	107.8440	0.000	1	107.8440	0.000	1	107.8440	0.000	1	108.9846	1.086	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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[5])(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HO)	O(C[5]C[5,6a]O[5]H)2	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(C[5]C[5,6a]O[5]H)2	110.0520	0.559	2	110.0520	0.312	2	110.0520	0.312	2	108.9846	1.086	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:2:2:	3:3:4:	4:4:	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-4:	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(C[5]C[5,6a]O[5]C)(CCHH)	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(C[5]C[5,6a]O[5]C)(CCHH)	110.0990	0.000	1	110.0990	0.000	1	110.0990	0.000	1	110.0990	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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[6]-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(C[5]C[5,6a]O[5]C)(C[6]C[6]2H)	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(C[5]C[5,6a]O[5]C)(C[6]C[6]2H)	103.5000	0.000	1	103.5000	0.000	1	103.5000	0.000	1	103.5000	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:3:2:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]C)(H)	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(C[5]C[5,6a]O[5]C)(H)	110.5890	0.000	1	110.5890	0.000	1	110.5890	0.000	1	110.5890	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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-4:	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(C[5]C[5,6a]O[5]C)(CH3)	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(C[5]C[5,6a]O[5]C)(CH3)	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:4:2:	3:3:4:	4:1:	C[5,6a]-3:O[5]-2:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	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(C[5]C[5,6a]O[5]C)(H)	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(C[5]C[5,6a]O[5]C)(H)	108.6960	0.033	2	108.6960	0.001	2	108.6960	0.001	2	110.3103	7.819	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:2:4:2:	3:3:4:	4:1:	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:H-1:	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(C[5]C[5,6a]O[5]C)(H)	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(C[5]C[5,6a]O[5]C)(H)	113.5390	0.000	1	113.5390	0.000	1	113.5390	0.000	1	110.3103	7.819	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5,6]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(C[5]C[5,6]HO)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(OH)(H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(C[5]C[5,6]HO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,6a]C[5,6]H)(H)	109.2325	0.692	2	109.2325	0.479	2	109.2325	0.479	2	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(OH)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]H)(H)	109.3320	0.000	1	109.3320	0.000	1	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	109.5470	0.000	1	112.0473	5.004	3	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(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]C[5]HO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6a]C[5]H)(H)	112.7360	0.000	1	112.0473	5.004	3	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(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]C[5]HO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.8590	0.000	1	112.0473	5.004	3	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OH)(H){1|C<4>,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]HO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.7885	2.828	2	113.7885	7.996	2	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(OH)(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]HO){1|S<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.9850	0.000	1	112.9850	0.000	1	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OH)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OH)(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]C[5]HO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	111.8920	0.000	1	111.8920	0.000	1	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(OH)(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]HO){1|Br<1>,1|H<1>,2|C<3>}	O(C[5]C[5,6a]C[5]H)(H)	114.7240	0.000	1	114.7240	0.000	1	112.5169	4.690	9	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(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]N[5]HO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]H)(H)	113.6847	1.483	3	113.6847	2.200	3	112.2858	5.331	10	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OH)(H)	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OH)(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]H)(C[5]N[5]HO){1|C<4>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	113.4090	0.000	1	113.4090	0.000	1	112.2858	5.331	10	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5]H)(H)	109.6540	0.000	1	112.9840	8.317	3	112.2858	5.331	10	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(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]HO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5]H)(H)	114.6490	0.017	2	112.9840	8.317	3	112.2858	5.331	10	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H)	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	109.7470	0.024	2	109.7470	0.001	2	112.2858	5.331	10	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(OH)(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]HO){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	O(C[5]C[5,6a]N[5]H)(H)	109.9490	0.000	1	109.9490	0.000	1	112.2858	5.331	10	112.0940	5.217	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(OC)(H)	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]HO)	O(C[5]C[5,6a]2H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])2(OC)(H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]HO){4|C<3>}	O(C[5]C[5,6a]2H)(CH3)	115.7030	0.000	1	115.7030	0.000	1	115.7030	0.000	1	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])2(OSi)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)	O(C[5]C[5,6a]2H)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(OSi)(H){1|H<1>,1|N<2>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]C[5,6a]HO){6|C<3>}	O(C[5]C[5,6a]2H)(SiC3)	115.9230	0.000	1	115.9230	0.000	1	115.9230	0.000	1	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(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]HO){1|C<3>,1|C<4>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CCHH)	105.6710	0.000	1	105.6710	0.000	1	113.8318	23.166	5	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(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]C[5]HO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]HH)	113.3220	0.000	1	113.3220	0.000	1	113.8318	23.166	5	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(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]HO){1|C<3>,1|C<4>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CH3)	116.1380	0.000	1	116.1380	0.000	1	113.8318	23.166	5	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OC)(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]C[5]HO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(CCHH)	117.0140	0.485	2	117.0140	0.235	2	113.8318	23.166	5	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(OC)(H)	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CH3)	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(OC)(H){1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]HO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]N[5]H)(CH3)	111.3700	0.000	1	111.3700	0.000	1	111.3700	0.000	1	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CC[6a]2H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(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]N[5]HO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]H)(CC[6a]2H)	113.6107	3.780	3	113.6107	14.288	3	114.7885	8.273	8	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(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]N[5]HO){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5]H)(CH3)	114.0650	3.599	2	114.0650	12.954	2	114.7885	8.273	8	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(OC)(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]N[5]HO){1|C<3>,1|N<3>,1|O<2>,3|H<1>}	O(C[5]C[5,6a]N[5]H)(CH3)	117.1400	0.184	2	117.1400	0.034	2	114.7885	8.273	8	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(OC)(H){1|H<1>,1|N<2>,1|O<1>,1|S<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]HO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5]H)(CCHH)	115.0660	0.000	1	115.0660	0.000	1	114.7885	8.273	8	114.4039	11.106	16	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:4:3:	4:1:	C[5,5a]-3:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[6a,6a]C[5,5a])(C[5]C[5,5a]HO)(C[6a]C[6a]H)	O(C[5]C[5,5a]C[5,6a]H)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,5a])(C[5]C[5,5a]HO)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	O(C[5]C[5,5a]C[5,6a]H)(H)	110.8210	0.000	1	110.8210	0.000	1	110.8210	0.000	1	110.2357	0.258	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:4:3:	4:1:	C[5,6a]-3:N[5,6]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]N[5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]N[5,6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]N[5,6]HO)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5,6]H)(H)	109.9430	0.045	2	109.9430	0.002	2	109.9430	0.002	2	110.2357	0.258	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(OC)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])2(OC)(H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]2H)(CH3)	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	111.7715	9.950	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])2(OSi)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2H)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(OSi)(H){1|H<1>,1|N<2>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5]C[5,6a]2H)(SiC3)	114.0020	0.000	1	114.0020	0.000	1	114.0020	0.000	1	111.7715	9.950	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:1:	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:H-1:	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)	O(C[5]C[5,6a]2C)(H)	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>}	O(C[5]C[5,6a]2C)(H)	114.5690	0.000	1	114.5690	0.000	1	114.5690	0.000	1	111.1074	4.296	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:1:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(H)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH){2|C<4>,4|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO){1|C<4>,7|C<3>}	O(C[5]C[5,6a]2O)(H)	108.9020	0.000	1	108.9020	0.000	1	108.9020	0.000	1	111.1074	4.296	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:1:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a]-3:C[5,6a,6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH)	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(H)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OH){2|C<4>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO){1|O<2>,7|C<3>}	O(C[5]C[5,6a]2O)(H)	112.1130	0.000	1	112.1130	0.000	1	112.1130	0.000	1	111.1074	4.296	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:1:	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:H-1:	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)	O(C[5]C[5,6a]C[5]C)(H)	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>}	O(C[5]C[5,6a]C[5]C)(H)	108.9440	0.000	1	108.9440	0.000	1	108.9440	0.000	1	111.1074	4.296	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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:H-1:	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)	O(C[5]C[5,6a]C[5]C)(H)	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>}	O(C[5]C[5,6a]C[5]C)(H)	109.6060	0.000	1	109.6060	0.000	1	109.6060	0.000	1	111.1074	4.296	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:N-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Co)(NC[5a])(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]NO)	O(C[5]C[5,6a]N[5]N)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Co)(NC[5a])(OH){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]NO){1|Co<6>,1|C<3>,1|N<2>,2|H<1>}	O(C[5]C[5,6a]N[5]N)(H)	111.8090	0.000	2	111.8090	0.000	2	111.8090	0.000	2	111.1074	4.296	7	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	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:O-2:	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)	O(C[5]C[5,6a]C[5]C)(OC)	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>}	O(C[5]C[5,6a]C[5]C)(OC)	114.8605	0.398	2	114.8605	0.158	2	114.8605	0.158	2	114.8605	0.158	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:3:	C[5,6a]-3:N[5]-3:O-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Ni)(ON)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]OO)	O(C[5]C[5,6a]N[5]O)(NNiC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Ni)(ON)2{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]OO){1|Cl<1>,1|Ni<6>,1|C<3>,1|H<1>,1|N<3>}	O(C[5]C[5,6a]N[5]O)(NNiC)	109.0730	0.826	2	109.0730	0.682	2	109.0730	0.682	2	109.0730	0.682	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(CH3)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5]C[5,6a]OO){1|O<1>,6|C<3>}	O(C[5]C[5,6a]2O)(CH3)	107.0573	4.486	3	107.0573	20.122	3	106.9235	13.486	4	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(CH3)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO){1|O<2>,7|C<3>}	O(C[5]C[5,6a]2O)(CH3)	106.5220	0.000	1	106.5220	0.000	1	106.9235	13.486	4	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5]C[5,6a]OO)	O(C[5]C[5,6]C[5]I)(C[5]C[5,6a]2O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5]C[5,6a]OO){1|O<1>,6|C<3>}	O(C[5]C[5,6]C[5]I)(C[5]C[5,6a]2O)	106.0950	0.000	1	106.0950	0.000	1	112.9985	95.317	2	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO)	O(C[5]C[5,6]C[5]I)(C[5]C[5,6a]2O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5]C[5,6a]OO){1|O<2>,7|C<3>}	O(C[5]C[5,6]C[5]I)(C[5]C[5,6a]2O)	119.9020	0.000	1	119.9020	0.000	1	112.9985	95.317	2	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:O-2:O-2:	C[5,6a]-3:C[5,6a,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC)	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO)	O(C[5]C[5,6a]2O)(CH3)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])2(OC[5])(OC){1|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5,6a,6a]C[5,6a,6a]2)(C[5]C[5,6a]OO){1|O<2>,7|C<3>}	O(C[5]C[5,6a]2O)(CH3)	110.4550	0.311	2	110.4550	0.097	2	110.4550	0.097	2	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:O-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OC)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]OO)	O(C[5]C[5,6a]C[5]O)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(OC)2{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]OO){1|C<3>,1|F<1>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]O)(CCHH)	112.0938	5.570	4	112.0938	31.027	4	112.0938	31.027	4	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:N-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Ni)(NC[5a])(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]NO)	O(C[5]C[5,6a]N[5]N)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Ni)(NC[5a])(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]N[5]NO){1|Ni<4>,1|C<3>,1|N<2>,2|H<1>}	O(C[5]C[5,6a]N[5]N)(CCHH)	113.7650	0.427	2	113.7650	0.182	2	113.7650	0.182	2	110.7504	24.876	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:4:3:	4:1:	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:H-1:	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)	O(C[5]C[5,6a]2C)(H)	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>}	O(C[5]C[5,6a]2C)(H)	113.2300	0.000	1	113.2300	0.000	1	111.9057	4.355	106	111.9057	4.355	106	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:2:	3:4:3:	4:1:	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:H-1:	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)	O(C[5]C[5,6a]2C)(H)	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>}	O(C[5]C[5,6a]2C)(H)	111.8931	2.093	105	111.8931	4.380	105	111.9057	4.355	106	111.9057	4.355	106	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:3:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:O-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(C[6]C[6]2H)	115.1830	0.000	1	115.1830	0.000	1	115.1830	0.000	1	115.1830	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:2:4:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3){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]CO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(C[6]C[6]2H)	118.2720	0.000	1	118.2720	0.000	1	118.2720	0.000	1	118.2720	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH){3|H<1>,7|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O){1|H<1>,1|I<1>,7|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	111.4370	0.382	2	110.6700	1.838	3	110.6700	1.838	3	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH){3|H<1>,7|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O){1|H<1>,1|N<2>,7|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	109.1360	0.000	1	110.6700	1.838	3	110.6700	1.838	3	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OH){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]CO){1|H<1>,1|N<2>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(H)	105.9240	0.000	1	105.9240	0.000	1	109.7253	14.223	3	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CCC)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CCC)(OH){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]CO){1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(H)	109.7860	0.000	1	109.7860	0.000	1	109.7253	14.223	3	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]C)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH){1|C<4>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]C)(C[5]C[5]CO){1|O<2>,2|C<3>,2|O<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.4660	0.000	1	113.4660	0.000	1	109.7253	14.223	3	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.0375	0.719	2	113.0375	0.517	2	111.0256	2.999	8	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(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|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[5,6a]C[5]C)(H)	108.9230	1.708	2	108.9230	2.919	2	111.0256	2.999	8	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.5140	0.000	1	110.5140	0.000	1	111.0256	2.999	8	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	111.6120	0.000	1	111.6120	0.000	1	111.0256	2.999	8	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	111.0790	0.096	2	111.0790	0.009	2	111.0256	2.999	8	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(OH){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]2O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]2)(H)	114.3300	0.000	1	114.3300	0.000	1	114.3300	0.000	1	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(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]N[5]CO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(C[5]C[5,6a]N[5]C)(H)	113.9240	0.000	1	113.9240	0.000	1	113.9136	3.568	5	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH){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]CO){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	113.0790	0.171	2	113.0790	0.029	2	113.9136	3.568	5	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(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]N[5]CO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	114.7430	3.387	2	114.7430	11.472	2	113.9136	3.568	5	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]CO){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	110.9970	0.000	1	110.9970	0.000	1	110.9970	0.000	1	111.6327	5.886	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5]C[5,6a]CO)	O(C[5]C[5,6a]2C)(OC)	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO){6|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5]C[5,6a]CO){1|O<1>,6|C<3>}	O(C[5]C[5,6a]2C)(OC)	105.1325	4.772	2	105.1325	22.775	2	105.1325	22.775	2	106.6448	25.816	4	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:N-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	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)	O(C[5]C[5,6a]C[5]N)(OC)	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>}	O(C[5]C[5,6a]C[5]N)(OC)	103.3860	0.000	1	103.3860	0.000	1	103.3860	0.000	1	106.6448	25.816	4	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:2:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CO){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	O(C[5]C[5,6a]N[5]C)(OC)	112.9280	0.000	1	112.9280	0.000	1	112.9280	0.000	1	106.6448	25.816	4	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:3:4:	4:4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OC)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)	O(C[5]C[5,6a]2C[6a])(CH3)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OC){3|H<1>,7|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O){1|H<1>,8|C<3>}	O(C[5]C[5,6a]2C[6a])(CH3)	114.3440	0.000	1	114.3440	0.000	1	114.3440	0.000	1	114.3440	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:2:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:O-2:	N[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5a]C[5a,6a]C[5a])(OH)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(N[6a]C[6a,6a])	O(C[5]C[5,6a]2C[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5a]C[5a,6a]C[5a])(OH){1|N<3>,2|H<1>,6|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(N[6a]C[6a,6a]){1|O<1>,6|C<3>}	O(C[5]C[5,6a]2C[5a])(H)	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,5]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C[6a])(H)	C[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH){1|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5,5]C[6a])(H)	112.7200	0.767	2	112.7200	0.588	2	112.7200	0.588	2	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(OH){1|C<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]C[6a]O)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5,6]C[6a])(H)	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)(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>}	O(C[5]C[5,6a]2C)(H)	111.6230	5.231	2	111.6230	27.365	2	111.8838	8.021	6	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(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>}	O(C[5]C[5,6a]2C)(H)	112.0143	2.044	4	112.0143	4.178	4	111.8838	8.021	6	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5a]C[5a,6a]C[5a])(OH)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5a]C[5a,6a]C[5a])(OH){1|N<3>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]2C[5a])(H)	112.2000	0.000	1	112.2000	0.000	1	111.5477	0.459	3	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]N[5a])(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]N[5a])(OH){1|N<3>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]2C[5a])(H)	111.2215	0.528	2	111.2215	0.279	2	111.5477	0.459	3	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[5,6a]C[6a])(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[5,6a]C[6a])(OH){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	110.6700	4.644	2	110.6700	21.569	2	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){1|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|H<1>,6|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	111.6020	0.000	1	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){1|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	108.9109	0.723	9	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){1|N<2>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	109.7880	3.806	2	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	110.9140	3.380	4	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	110.4848	1.291	16	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	109.7361	1.590	40	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	111.5222	1.984	99	110.8359	4.092	171	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]N[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){1|N<3>,2|N<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]N[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	110.1215	0.609	2	111.9997	2.311	6	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]N[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OH){2|N<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6a]N[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	112.9387	0.447	4	111.9997	2.311	6	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(H)	111.6710	0.175	3	111.6710	0.031	3	110.8862	4.081	182	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-3:C[6]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]2)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]2)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C[6])(H)	112.2210	0.000	1	111.6970	0.549	2	111.6970	0.549	2	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-3:C[6]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]2)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]2)(OH){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C[6])(H)	111.1730	0.000	1	111.6970	0.549	2	111.6970	0.549	2	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(OH){1|N<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	109.1310	0.000	1	109.1310	0.000	1	109.9788	6.933	4	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])(C[6a]C[6a]2)(OH){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){3|H<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	108.4430	0.040	2	108.4430	0.002	2	109.9788	6.933	4	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[5]C[6a]C[5]O)(C[6a]O[6a]O)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6a]C[6a]2)(OH){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[5]C[6a]C[5]O)(C[6a]O[6a]O){5|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	113.8980	0.000	1	113.8980	0.000	1	109.9788	6.933	4	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){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]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	109.6585	0.803	2	112.1318	6.831	6	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){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]O)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	111.4375	0.286	2	112.1318	6.831	6	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){1|N<3>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	115.5830	0.000	1	112.1318	6.831	6	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	115.0160	0.000	1	112.1318	6.831	6	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	108.8870	0.000	1	109.6220	1.080	2	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH){1|N<3>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5a]C[5])(H)	110.3570	0.000	1	109.6220	1.080	2	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]N[5]O)(OH){2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	114.7260	0.000	1	114.7260	0.000	1	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(OH){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]O)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5a]C[5])(H)	116.3440	0.000	1	116.3440	0.000	1	112.3105	7.998	10	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]N[5]O)(C[6a]C[6a]Cl)	O(C[5]C[5,6a]C[5a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(N[5]C[5]C)(OH){1|Cl<1>,1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]N[5]O)(C[6a]C[6a]Cl){2|Cl<1>,1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6a]C[5a]N[5])(H)	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)(OH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	107.2780	0.000	1	107.2780	0.000	1	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)(OH){3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	108.1590	0.000	1	108.1590	0.000	1	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH){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]O)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|S<4>,4|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	110.4635	0.552	2	110.5387	0.169	3	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH){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]O)(C[6a]C[6a]H){1|S<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	110.6890	0.000	1	110.5387	0.169	3	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(OH){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	113.9390	0.000	1	113.9390	0.000	1	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]Br)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH){1|Br<1>,1|H<1>,1|O<1>,2|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]Br){1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[6a]C[5])(H)	111.9100	0.000	1	111.9100	0.000	1	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH){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]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	114.5510	0.000	1	114.0512	1.967	4	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH){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]O)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	113.5150	0.000	1	114.0512	1.967	4	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH){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]O)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	112.4320	0.000	1	114.0512	1.967	4	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(OH){4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[6a]C[5])(H)	115.7070	0.000	1	114.0512	1.967	4	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(OH)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(OH){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	114.3600	0.000	1	114.3600	0.000	1	111.9556	6.895	12	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]C[6a]N[5]O)(C[6a]N[6a]N)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]C[6a]N[5]O)(C[6a]N[6a]N){1|C<4>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	111.6145	0.088	2	111.6145	0.008	2	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|Br<1>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	111.4960	0.000	1	112.1950	1.829	4	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){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]N[5]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.6640	0.000	1	112.1950	1.829	4	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){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]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	113.3100	0.410	2	112.1950	1.829	4	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6,6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH){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]O)(C[6a]C[6,6a]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	112.8290	0.000	1	112.8290	0.000	1	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH){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]O)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[6a]N[5])(H)	106.4870	0.000	1	110.4164	7.744	7	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH){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]O)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[6a]N[5])(H)	111.0713	2.385	6	110.4164	7.744	7	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]C)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH){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]N[5]O)(C[6a]C[6a]C){1|C<4>,1|H<1>,1|O<1>,1|S<4>,3|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	115.1710	0.000	1	115.1710	0.000	1	111.5283	5.526	15	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]N[5,6a]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,6a]N[5,6a]C)(H)	111.5400	0.000	1	111.5400	0.000	1	111.8910	7.835	3	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]N[5,6a]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6a]C)(H)	114.8490	0.000	1	112.0665	15.485	2	111.8910	7.835	3	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]N[5,6a]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6a]C)(H)	109.2840	0.000	1	112.0665	15.485	2	111.8910	7.835	3	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[5,6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[5,6a]H){1|H<1>,1|O<1>,5|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	112.7500	0.000	1	112.7500	0.000	1	111.3780	5.355	5	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|Br<1>,1|O<1>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	109.8960	0.000	1	108.9555	1.769	2	111.3780	5.355	5	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	108.0150	0.000	1	108.9555	1.769	2	111.3780	5.355	5	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]N[6a]H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]N[6a]H){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	113.1145	0.039	2	113.1145	0.002	2	111.3780	5.355	5	111.1309	4.684	246	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OO)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(OC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OO){1|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(OC[5])	104.8295	5.458	2	104.8295	29.791	2	104.8295	29.791	2	108.4843	27.932	4	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)(OO)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)(OO){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(OH)	112.6760	0.000	1	112.6760	0.000	1	112.1390	0.577	2	108.4843	27.932	4	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:2:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]N)(OO){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(OC)	111.6020	0.000	1	111.6020	0.000	1	112.1390	0.577	2	108.4843	27.932	4	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OC)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[6a])(CH3)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OC){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[6a])(CH3)	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:2:4:	4:1:	C[5,6a]-3:C[5]-3:C[5]-4:O-2:	N[5,6a]-3:N[6a]-2:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]N[5])(C[5]C[5]HH)(OH)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]N[5])(C[5]C[5]HH)(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]2O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	105.0140	0.000	1	105.0140	0.000	1	105.0140	0.000	1	105.0140	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH)	C[5,6a](C[5,6a]C[5,6a]2)2(C[5]C[5,6a]CO)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]2)2(C[5]C[5,6a]CO){2|C<4>,5|C<3>}	O(C[5]C[5,6a]2C)(H)	114.0097	3.052	3	114.0097	9.314	3	114.0097	9.314	3	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]C[5]C)(H)	106.5510	0.000	1	106.9175	0.269	2	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	107.2840	0.000	1	106.9175	0.269	2	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[6a]HH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	108.2310	0.000	1	108.2310	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)(OH){1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6a]C[5]C)(H)	110.8025	0.124	2	110.8025	0.015	2	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(CCHH)(OH){1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO){2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	114.9940	0.000	1	114.9940	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CCHH)(OH){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO){2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	112.3170	0.000	1	112.3170	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(OH){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]CO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.0070	1.758	2	113.0070	3.090	2	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(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|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	116.4180	0.000	1	116.4180	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CH3)(OH){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]CO){1|C<3>,1|N<2>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	109.0320	0.000	1	109.0320	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	114.5770	0.000	1	114.5770	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.0760	0.000	1	110.7157	9.328	3	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(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|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[5,6a]C[5]C)(H)	114.0390	0.000	1	110.7157	9.328	3	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	108.0320	0.000	1	110.7157	9.328	3	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	115.1370	0.000	1	115.1370	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(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>}	O(C[5]C[5,6a]C[5]C)(H)	112.7895	0.685	2	109.9860	3.483	25	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	109.4079	1.789	7	109.9860	3.483	25	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(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|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(C[5]C[5,6a]C[5]C)(H)	110.7740	0.000	1	109.9860	3.483	25	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){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>}	O(C[5]C[5,6a]C[5]C)(H)	113.5980	0.000	1	109.9860	3.483	25	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){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]CO){1|Br<1>,1|C<3>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.1445	0.121	2	109.9860	3.483	25	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	109.4628	1.619	12	109.9860	3.483	25	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]O)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]O)(C[5]C[5]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.9870	0.000	1	110.9870	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH){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]CO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	111.1200	0.000	1	111.1200	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	112.4000	3.554	2	112.4000	12.630	2	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C[6])(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(OH){2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C[6])(C[5]C[5]CO){1|N<2>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	105.8470	0.000	1	105.8470	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(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>}	O(C[5]C[5,6a]C[5]C)(H)	114.4440	0.000	1	112.2180	10.729	12	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(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|C<3>,1|C<4>,1|F<1>,1|H<1>,1|O<1>}	O(C[5]C[5,6a]C[5]C)(H)	111.5567	3.391	4	112.2180	10.729	12	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(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|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(C[5]C[5,6a]C[5]C)(H)	107.9300	0.000	1	112.2180	10.729	12	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.0025	3.309	6	112.2180	10.729	12	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(OH){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]CO){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	109.8680	0.000	1	109.8680	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	111.3025	2.477	2	111.1428	2.511	4	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.9830	1.138	2	111.1428	2.511	4	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(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>}	O(C[5]C[5,6a]C[5]C)(H)	114.6855	0.604	4	114.6855	0.365	4	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH){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]CO){1|Br<1>,1|C<3>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.2590	0.000	1	111.8057	5.299	3	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH){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]CO){1|C<3>,1|F<1>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	114.4510	0.000	1	111.8057	5.299	3	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.7070	0.000	1	111.8057	5.299	3	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(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|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(C[5]C[5,6a]C[5]C)(H)	116.1005	0.076	2	114.6070	5.505	5	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.6113	2.700	3	114.6070	5.505	5	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5a]HH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5a]HH)(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|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[5,6a]C[5]C)(H)	114.5140	0.000	1	114.5140	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CCHH)(OH){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]CO){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.8530	0.000	1	113.8530	0.000	1	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CH3)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CH3)(OH){1|H<1>,4|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|N<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.7075	0.260	2	113.7075	0.067	2	111.5284	7.918	79	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(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]N[5]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	114.1040	1.131	2	114.1040	1.280	2	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Cl)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){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]N[5]CO){2|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	O(C[5]C[5,6a]N[5]C)(H)	113.5060	0.000	1	113.5060	0.000	1	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(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]N[5]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	113.3397	1.024	4	113.3397	1.048	4	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(OH){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO){1|C<3>,1|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	116.4220	0.000	1	116.4220	0.000	1	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(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]N[5]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	113.4210	0.000	1	113.4210	0.000	1	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHN)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHN)(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]N[5]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	112.8035	2.190	2	112.8035	4.796	2	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(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]N[5]CO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	109.7640	0.000	1	109.7640	0.000	1	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH){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]CO){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(H)	113.1900	0.000	1	113.1900	0.000	1	113.3444	2.775	13	111.8552	7.667	95	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(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]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(OC)	115.2430	0.000	1	115.6615	0.350	2	115.5408	1.563	10	115.5408	1.563	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(OC)	116.0800	0.000	1	115.6615	0.350	2	115.5408	1.563	10	115.5408	1.563	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OO){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(OC)	117.2460	0.000	1	117.2460	0.000	1	115.5408	1.563	10	115.5408	1.563	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OO){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(OC)	115.9013	0.944	4	115.9013	0.891	4	115.5408	1.563	10	115.5408	1.563	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OO){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(OC)	115.7470	0.000	1	115.7470	0.000	1	115.5408	1.563	10	115.5408	1.563	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CH3)(OO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a,6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CH3)(OO){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a,6a]H)(C[5]C[5]CO){1|Si<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6a]C[5]C)(OH)	113.7435	1.040	2	113.7435	1.082	2	115.5408	1.563	10	115.5408	1.563	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Br)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){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]CO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(CCHH)	107.5810	0.533	2	107.5810	0.284	2	109.8324	20.087	8	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(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>}	O(C[5]C[5,6a]C[5]C)(CCHH)	106.8615	2.287	2	106.8615	5.233	2	109.8324	20.087	8	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CC[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(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>}	O(C[5]C[5,6a]C[5]C)(CC[5]HH)	106.4510	0.000	1	106.4510	0.000	1	109.8324	20.087	8	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(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>}	O(C[5]C[5,6a]C[5]C)(CCCH)	109.8890	0.000	1	109.8890	0.000	1	109.8324	20.087	8	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(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>}	O(C[5]C[5,6a]C[5]C)(CCHH)	115.9860	0.000	1	115.9860	0.000	1	109.8324	20.087	8	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC){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]CO){1|C<3>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(CH3)	117.4480	0.000	1	117.4480	0.000	1	109.8324	20.087	8	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHO)(OSi)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHO)(OSi){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]CO){1|C<3>,1|I<1>,1|O<1>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(SiC3)	113.6315	0.090	2	113.6315	0.008	2	113.6315	0.008	2	110.5922	18.190	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:2:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O-2:	N[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5]C[5]2F)(OH)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(N[6a]C[6a,6a])	O(C[5]C[5,6a]2C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5]C[5]2F)(OH){1|O<1>,3|H<1>,6|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(N[6a]C[6a,6a]){1|C<4>,1|F<1>,1|O<1>,5|C<3>}	O(C[5]C[5,6a]2C[5])(H)	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,5a]-3:C[5,6a]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH)	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[5]C[5,5a]CO)(C[6a]C[6a]H)	O(C[5]C[5,5a]C[5,6a]C)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[5]C[5,5a]CO)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O(C[5]C[5,5a]C[5,6a]C)(H)	109.7395	2.840	2	109.7395	8.068	2	109.7395	8.068	2	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH){1|H<1>,5|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>}	O(C[5]C[5,6a]2C)(H)	113.6227	0.222	3	113.6227	0.049	3	112.7514	0.557	15	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(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>}	O(C[5]C[5,6a]2C)(H)	112.7227	1.048	4	112.7227	1.098	4	112.7514	0.557	15	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(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>}	O(C[5]C[5,6a]2C)(H)	112.4390	0.438	8	112.4390	0.192	8	112.7514	0.557	15	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5]C[5]2F)(OH)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5]C[5]2F)(OH){1|O<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]2C[5])(H)	113.3950	0.000	1	113.3950	0.000	1	112.4335	4.558	11	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2O)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2O)(OH){2|H<1>,8|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]2C[5])(H)	112.7205	2.047	8	112.7205	4.190	8	112.4335	4.558	11	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]2Fe)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]2C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]2Fe)(OH){3|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]2C[5])(H)	110.8050	3.060	2	110.8050	9.366	2	112.4335	4.558	11	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[3,5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[3,5]C[3,5]C[3]C)(OH)	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[3,5]C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[3,5]C[3,5]C[3]C)(OH){1|Si<4>,1|O<2>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]C[6a]O)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[3,5]C[6a])(H)	102.7010	0.000	1	102.7010	0.000	1	105.9970	21.727	2	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[3,5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[3,5]C[3,5]C[3]H)(OH)	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[3,5]C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[3,5]C[3,5]C[3]H)(OH){1|Si<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]C[6a]O)(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6a]C[3,5]C[6a])(H)	109.2930	0.000	1	109.2930	0.000	1	105.9970	21.727	2	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]2H)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]2H)(OH){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[6a]C[5])(H)	109.6230	0.000	1	109.6230	0.000	1	109.3350	0.090	3	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(OH){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6a]C[6a]C[5])(H)	109.1910	0.236	2	109.1910	0.056	2	109.3350	0.090	3	111.7430	6.103	33	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(OC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(OC){1|C<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|C<2>,3|C<3>,5|H<1>}	O(C[5]C[5,6a]C[6a]C[5])(CCHH)	110.3660	0.000	1	110.3660	0.000	1	109.7100	0.861	2	109.7100	0.861	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:3:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HO)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6a]C[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HO)(OC){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]O)(C[6a]C[6a]H){1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(CH3)	109.0540	0.000	1	109.0540	0.000	1	109.7100	0.861	2	109.7100	0.861	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:2:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	N[5,6a]-3:N[6a]-2:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(OH)(H){2|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]HO){1|O<1>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	106.6700	0.000	1	106.6700	0.000	1	106.6700	0.000	1	106.6700	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(OH)(H)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(OH)(H){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]HO){3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	110.2670	0.000	1	110.2670	0.000	1	110.2670	0.000	1	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(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]C[5]HO){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.8860	0.000	1	112.8860	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(OH)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	109.2090	0.000	1	109.2090	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(OH)(H){1|O<2>,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]HO){1|C<3>,1|C<4>,1|F<1>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	114.0820	0.000	1	114.0820	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(OH)(H){1|C<4>,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]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.2965	2.582	2	113.2965	6.665	2	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(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]C[5]HO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	110.8130	0.000	1	109.6662	2.812	4	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(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]HO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(C[5]C[5,6a]C[5]H)(H)	108.9275	2.433	2	109.6662	2.812	4	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(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]HO){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	109.9970	0.000	1	109.6662	2.812	4	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(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]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.3510	0.000	1	112.5383	1.488	6	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(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]HO){1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.1895	2.454	2	112.5383	1.488	6	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(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]HO){1|C<3>,1|C<4>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.3040	0.086	2	112.5383	1.488	6	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	111.8920	0.000	1	112.5383	1.488	6	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](C[5,6a]C[6,6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6,6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	O(C[5]C[5,6a]C[5]H)(H)	113.2360	0.000	1	113.2360	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]HO){2|C<3>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.6750	0.000	1	113.6750	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H){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]C[5]HO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	107.7360	0.000	1	111.4559	5.533	8	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(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]HO){1|Br<1>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	110.9430	1.994	2	111.4559	5.533	8	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(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]HO){1|C<3>,1|N<3>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.5660	2.263	4	111.4559	5.533	8	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){2|C<3>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	111.7610	0.000	1	111.4559	5.533	8	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(OH)(H){1|S<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]HO){1|C<3>,1|O<2>,1|S<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.0980	0.000	1	112.0980	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(OH)(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]HO){1|C<3>,1|O<2>,1|S<3>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	111.1390	1.188	2	111.1390	1.411	2	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(OH)(H){1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.2330	0.000	1	113.2330	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(OH)(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]C[5]HO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	111.0820	0.000	1	111.0820	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OH)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]H)(H)	112.2420	0.000	1	112.2420	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OH)(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]HO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	109.7710	0.000	1	109.7710	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OH)(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]HO){1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]H)(H)	114.3930	0.000	1	114.3930	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(OH)(H){1|N<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<3>,1|N<3>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	111.6010	0.000	1	111.6010	0.000	1	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(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]HO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	109.2310	0.000	1	111.5667	4.581	3	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(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]HO){1|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	112.0350	0.000	1	111.5667	4.581	3	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(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]HO){2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(H)	113.4340	0.000	1	111.5667	4.581	3	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)(OH)(H)	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)(OH)(H){1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]H)(C[5]C[5]HO){4|C<3>}	O(C[5]C[5,6a]C[5]H)(H)	111.5935	0.452	2	111.5935	0.204	2	111.7899	3.487	39	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6a]-3:N[5]-4:O-2:H-1:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]CC)(OH)(H)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]N[5]HO)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]CC)(OH)(H){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]N[5]HO){1|H<1>,2|C<4>,3|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	110.4680	0.052	2	110.4680	0.003	2	110.4680	0.003	2	111.6907	3.363	42	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(ON)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(NOO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(ON)(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]HO){1|C<3>,1|O<2>,5|H<1>}	O(C[5]C[5,6a]C[5]H)(NOO)	105.7440	0.000	1	105.7440	0.000	1	105.7440	0.000	1	105.7440	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(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]HO){1|B<3>,1|C<3>,1|C<4>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CH3)	113.7190	0.000	1	113.7190	0.000	1	109.8310	11.338	3	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OC)(H)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OC)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|O<1>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CH3)	107.8620	0.000	1	107.8620	0.000	1	109.8310	11.338	3	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(OC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(OC)(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]HO){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(CCCH)	107.9120	0.000	1	107.9120	0.000	1	109.8310	11.338	3	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OC[6])(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OC[6])(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]HO){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)	107.9240	0.441	2	107.9240	0.195	2	108.2767	0.470	3	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(OC[6])(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(OC[6])(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]HO){1|C<3>,1|S<4>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)	108.9820	0.000	1	108.9820	0.000	1	108.2767	0.470	3	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OSi)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Br)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OSi)(H){1|Br<1>,1|C<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Br)(C[5]C[5]HO){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(SiC3)	105.6790	0.000	1	105.6790	0.000	1	107.1670	4.428	2	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OSi)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OSi)(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]HO){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	O(C[5]C[5,6a]C[5]H)(SiC3)	108.6550	0.000	1	108.6550	0.000	1	107.1670	4.428	2	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	N[5a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]N[5a,6a]C[5,6a])(C[5]C[5]HH)(OC)(H)	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HO)	O(C[5]C[5,6a]C[5]H)(CH3)	C[5](C[5,6a]N[5a,6a]C[5,6a])(C[5]C[5]HH)(OC)(H){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HO){1|C<3>,1|C<4>,2|N<2>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CH3)	115.8080	0.000	1	115.8080	0.000	1	115.8080	0.000	1	109.3850	10.428	9	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:2:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a])	O(C[5]C[5,6a]C[5]H)(CC3)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CC3)	108.0600	1.252	2	108.0600	1.566	2	111.5337	6.263	14	111.5337	6.263	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:2:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a])	O(C[5]C[5,6a]C[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CCHH)	112.2467	1.577	6	112.2467	2.488	6	111.5337	6.263	14	111.5337	6.263	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:2:	4:4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a])	O(C[5]C[5,6a]C[5]H)(CH3)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(OC)(H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HO)(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	O(C[5]C[5,6a]C[5]H)(CH3)	111.9787	2.794	6	111.9787	7.809	6	111.5337	6.263	14	111.5337	6.263	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5,6]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(OH)(H)	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]HO)(C[6a]C[5a,6a]O)	O(C[5]C[5,5,6]C[5,6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(OH)(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]HO)(C[6a]C[5a,6a]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]C[5,6a]H)(H)	115.0245	0.429	2	115.0245	0.184	2	115.0245	0.184	2	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)(OH)(H){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	112.8390	0.000	1	112.8390	0.000	1	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(OH)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	114.0000	0.000	1	114.3235	0.209	2	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(OH)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	114.6470	0.000	1	114.3235	0.209	2	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(OH)(H){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	109.6893	1.678	3	110.0640	2.440	4	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(OH)(H){1|O<2>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	111.1880	0.000	1	110.0640	2.440	4	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(OH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	115.0415	1.456	2	115.0415	2.120	2	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(OH)(H){1|O<2>,1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	113.7390	0.000	1	113.7390	0.000	1	112.5564	6.064	10	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]C)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OH)(H){3|C<3>,5|C<4>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	O(C[5]C[5,6a]C[5,6]H)(H)	112.8860	0.000	1	112.8860	0.000	1	112.3482	0.741	8	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]O[6])(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]O[6])(OH)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,6]HO)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]C[5,6]H)(H)	112.2714	0.900	7	112.2714	0.809	7	112.3482	0.741	8	112.7199	3.786	20	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(OC)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(OC)(H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]H)(CCHH)	109.9560	0.256	2	109.9560	0.066	2	109.9560	0.066	2	110.4663	0.814	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:1:	3:4:3:	4:4:	C[5,6a]-3:C[5,6]-4:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OSi)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]Br)	O(C[5]C[5,6a]C[5,6]H)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(OSi)(H){1|Br<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]Br){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5,6]H)(SiC3)	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	110.4663	0.814	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:2:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:O-2:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6,6a]H)(C[5]C[5]OO)	O(C[5]C[5,6a]C[5]O)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)2{1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6,6a]H)(C[5]C[5]OO){1|N<3>,1|O<1>,1|O<2>,3|C<3>}	O(C[5]C[5,6a]C[5]O)(CH3)	110.8770	2.227	2	110.8770	4.961	2	110.8770	4.961	2	110.8770	4.961	2	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(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]C[5]CO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	109.1500	0.000	1	109.1500	0.000	1	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(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]C[5]CO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	109.9720	0.000	1	109.9720	0.000	1	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6,6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6,6a]H)(C[5]C[5]CO){1|N<3>,1|O<1>,2|C<3>,2|O<2>}	O(C[5]C[5,6a]C[5]C)(H)	112.9260	0.154	2	112.9260	0.024	2	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCH)(OH){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]CO){3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	115.5520	0.000	1	115.5520	0.000	1	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH){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|F<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(H)	106.3980	0.000	1	106.3980	0.000	1	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH){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]CO){2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.2390	0.000	1	110.2390	0.000	1	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.5190	0.000	1	113.5190	0.000	1	111.3353	8.549	8	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5]C)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5]C)(C[5]N[5]O)(OH){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	109.4760	0.000	1	109.4760	0.000	1	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]F)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]F)(C[5]N[5]O)(OH){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]2O){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]2)(H)	110.6810	0.000	1	110.6810	0.000	1	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH){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]2O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	110.5780	1.907	3	111.1945	4.768	6	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH){1|Cl<1>,1|O<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	109.8620	0.000	1	111.1945	4.768	6	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|O<1>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5]2)(H)	114.8580	0.000	1	111.1945	4.768	6	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]O)(OH){1|N<3>,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]2O){1|O<1>,3|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	110.7130	0.000	1	111.1945	4.768	6	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(OH){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]2O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]2)(H)	110.8970	1.100	2	111.9610	4.002	3	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(OH){1|N<3>,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]2O){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	114.0890	0.000	1	111.9610	4.002	3	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(OH){1|O<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|Cl<1>,1|C<4>,1|F<1>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	112.6930	0.000	1	111.6075	2.357	2	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(OH){1|O<2>,4|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|C<3>,1|F<1>,1|O<1>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	110.5220	0.000	1	111.6075	2.357	2	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(C[5]N[5]O)(OH){1|C<4>,1|H<1>,1|N<2>,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]2O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	115.2760	0.000	1	113.7787	7.303	3	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(C[5]N[5]O)(OH){1|C<4>,1|N<2>,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]2O){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	110.6590	0.000	1	113.7787	7.303	3	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(C[5]N[5]O)(OH){1|H<1>,1|N<2>,1|O<1>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|Br<1>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	115.4010	0.000	1	113.7787	7.303	3	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(OH){2|C<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]2O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	113.2950	0.000	1	113.2950	0.000	1	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]H)(C[5]N[5]O)(OH){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]2O){1|C<4>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(H)	110.0475	0.047	2	110.0475	0.002	2	111.6394	4.303	19	111.5493	5.301	27	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC){1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]C[5]CO){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(CCHH)	111.6930	0.000	1	111.6930	0.000	1	111.6930	0.000	1	113.9343	3.964	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5]N[5]O)(OC){1|N<3>,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]2O){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(CC[6a]HH)	115.4980	0.000	1	115.4980	0.000	1	115.0550	0.392	2	113.9343	3.964	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(OC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O)	O(C[5]C[5,6a]C[5]2)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(OC){2|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]C[5]2)(CC[6a]HH)	114.6120	0.000	1	114.6120	0.000	1	115.0550	0.392	2	113.9343	3.964	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[5,6a]H)	O(C[5]C[5,6a]C[5,5]C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(OH){1|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[5,6a]H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	O(C[5]C[5,6a]C[5,5]C[6a])(H)	112.1360	0.000	1	112.1360	0.000	1	111.2495	1.572	2	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(OH){1|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	O(C[5]C[5,6a]C[5,5]C[6a])(H)	110.3630	0.000	1	110.3630	0.000	1	111.2495	1.572	2	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-4:C[6a]-3:O-2:	C[5,6a,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]O)(C[6a]C[6a]O)	O(C[5]C[5,6a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(OH){1|O<2>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]O)(C[6a]C[6a]O){1|H<1>,1|O<2>,6|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(H)	114.2480	0.000	1	114.2480	0.000	1	114.2480	0.000	1	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-4:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[5]O)(C[6a]C[6a]Cl)	O(C[5]C[5,6a]C[5]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(N[5]C[5]C)(OH){1|Cl<1>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[5]O)(C[6a]C[6a]Cl){2|Cl<1>,1|C<3>,1|N<2>,1|O<1>,3|C<4>}	O(C[5]C[5,6a]C[5]N[5])(H)	114.9210	0.000	1	114.9210	0.000	1	114.4047	0.601	3	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5]-4:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[5]O)(C[6a]C[6a]Cl)	O(C[5]C[5,6a]C[5]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(N[5]C[5]C)(OH){1|Cl<1>,1|O<1>,1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[5]O)(C[6a]C[6a]Cl){2|Cl<1>,1|O<1>,2|C<3>,3|C<4>}	O(C[5]C[5,6a]C[5]N[5])(H)	114.1465	0.896	2	114.1465	0.803	2	114.4047	0.601	3	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5]N[5]O)(OH){1|H<1>,2|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C[6])(H)	109.1070	1.175	2	109.1070	1.381	2	108.9193	0.581	6	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(C[5]N[5]O)(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C[6])(H)	108.3950	0.007	2	108.4880	0.026	3	108.9193	0.581	6	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(C[5]N[5]O)(OH){2|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C[6])(H)	108.6740	0.000	1	108.4880	0.026	3	108.9193	0.581	6	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]N[5]O)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]N[5]O)(OH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|I<1>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C[6])(H)	109.8380	0.000	1	109.8380	0.000	1	108.9193	0.581	6	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:N[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2O)(N[5]C[5]C)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[6]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2O)(N[5]C[5]C)(OH){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	O(C[5]C[5,6a]C[6]N[5])(H)	113.9550	0.236	2	113.9550	0.056	2	113.9550	0.056	2	111.5276	6.979	14	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[6a]-3:O-2:	C[5,6a,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(OC)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]O)(C[6a]C[6a]O)	O(C[5]C[5,6a]C[6a]C[5])(CC[6a]HH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(OC){1|O<2>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]O)(C[6a]C[6a]O){1|H<1>,1|O<2>,6|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(CC[6a]HH)	113.7030	7.054	2	113.7030	49.760	2	112.2257	31.428	3	112.2257	31.428	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5]-4:C[6a]-3:O-2:	C[5,6a,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(OC)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]O)(C[6a]C[6a]O)	O(C[5]C[5,6a]C[6a]C[5])(CH3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(OC){1|O<2>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]O)(C[6a]C[6a]O){1|H<1>,1|O<2>,6|C<3>}	O(C[5]C[5,6a]C[6a]C[5])(CH3)	109.2710	0.000	1	109.2710	0.000	1	112.2257	31.428	3	112.2257	31.428	3	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH){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]CO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	108.0210	0.000	1	108.0210	0.000	1	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(OH){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]CO){3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.4500	0.000	1	113.4500	0.000	1	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH){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]CO){1|C<3>,6|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	115.3920	0.700	2	115.3920	0.490	2	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH){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]CO){1|C<3>,6|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	112.0800	0.000	1	112.0800	0.000	1	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH){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]C[5]CO){1|C<3>,1|O<1>,4|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.3650	0.000	1	113.3650	0.000	1	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH){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]CO){1|C<3>,1|N<3>,5|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.1060	0.000	1	110.1880	0.013	2	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH){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]CO){1|C<3>,1|O<2>,5|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	110.2700	0.000	1	110.1880	0.013	2	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|Ru<10>,1|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(H)	113.8960	0.000	1	113.8960	0.000	1	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:3:4:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CH3)(OH){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5]C)(H)	106.5070	0.000	1	106.5070	0.000	1	111.8479	9.269	10	111.8479	9.269	10	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CH3)(OH){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]CO)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]C[5,5]C)(H)	107.2850	0.000	1	107.2850	0.000	1	108.4367	6.961	7	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3)(OH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]CO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5,5]C)(H)	108.7900	1.052	2	108.7900	1.107	2	108.4367	6.961	7	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]C)(H)	105.4420	0.096	2	107.3573	11.010	3	108.4367	6.961	7	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH){1|H<1>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]C)(H)	111.1880	0.000	1	107.3573	11.010	3	108.4367	6.961	7	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CH3)(OH)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CH3)(OH){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]C)(H)	112.1200	0.000	1	112.1200	0.000	1	108.4367	6.961	7	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CO)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]C[5,6]C)(H)	107.0820	0.000	1	107.0820	0.000	1	107.0820	0.000	1	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]HH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]HH)(OH){1|C<4>,4|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,7|H<1>}	O(C[5]C[5,6a]C[5]C[6])(H)	113.3660	0.000	1	112.8503	0.417	3	112.8503	0.417	3	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:1:	C[5,6a]-3:C[6]-4:C[5]-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]HH)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]HH)(OH){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]C[6]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,7|H<1>}	O(C[5]C[5,6a]C[5]C[6])(H)	112.5925	0.660	2	112.8503	0.417	3	112.8503	0.417	3	109.5173	9.003	11	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	3:4:4:2:	3:4:3:	4:4:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OC[6])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]C)(C[6]C[6,6a]N[6]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OC[6]){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]CO)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]C)(C[6]C[6,6a]N[6]C)	103.5580	0.000	1	103.5580	0.000	1	103.5580	0.000	1	103.5580	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,5]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,5]C[5,5]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H){2|H<1>,2|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	113.4150	0.000	1	113.4150	0.000	1	112.8637	5.101	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,5]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,1|O<2>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]HO)(C[6a]C[6a]H){2|H<1>,2|O<2>,3|C<3>}	O(C[5]C[5,6a]C[5,5]H)(H)	110.1700	1.427	2	110.1700	2.036	2	112.8637	5.101	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,5]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,5]H)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,5]HO)(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5,5]H)(H)	113.5546	2.070	7	113.5546	4.287	7	112.8637	5.101	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6,6]C[5,6a]H)(H)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6,6]HO)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6,6]C[5,6a]H)(H)	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,6]HO)(C[6a]C[6a]O)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|C<4>,1|O<1>,2|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,6]HO)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5,6]H)(H)	114.4580	0.000	1	114.4580	0.000	1	111.4872	1.391	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6]C[5,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5,6]H)(H)	112.0030	0.092	2	112.0030	0.008	2	111.4872	1.391	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6]C[5,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5,6]H)(H)	110.8547	0.372	3	110.8547	0.139	3	111.4872	1.391	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5,6]H)(H)	110.8790	0.018	2	111.1063	0.155	3	111.4872	1.391	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HO)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]C[5,6]H)(H)	111.5610	0.000	1	111.1063	0.155	3	111.4872	1.391	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:2:1:	3:4:3:	4:1:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,6]HO)(C[6a]O[6a]O)	O(C[5]C[5,6a]C[5,6]H)(H)	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(OH)(H){1|O<1>,1|O<2>,2|C<3>,4|C<4>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,6]HO)(C[6a]O[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6a]C[5,6]H)(H)	110.5250	0.000	1	110.5250	0.000	1	111.4872	1.391	10	112.3001	3.722	21	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5,6a]	O	4:3:3:2:	3:4:3:	4:1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[6a]O)	O(C[5]C[5,6a]C[5,5]C[6a])(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(OH){1|C<4>,1|O<2>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]C[6a]O)(C[6a]C[6a]O){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5,5]C[6a])(H)	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	111.5023	6.997	812	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	3:4:2:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5]-4:N[5a]-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]N[5a])(OH)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5]C[5,6a]2O)(N[5a]C[5a])	O(C[5]C[5,6a]2C[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]N[5a])(OH){1|N<3>,2|H<1>,6|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5]C[5,6a]2O)(N[5a]C[5a]){1|H<1>,7|C<3>}	O(C[5]C[5,6a]2C[5a])(H)	109.4850	0.000	1	109.4850	0.000	1	109.4850	0.000	1	109.4850	0.000	1	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5a]C[5a,6a]C[5a])(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]2O)(C[5a]N[5a]H)	O(C[5]C[5,6a]2C[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(C[5a]C[5a,6a]C[5a])(OH){1|N<3>,2|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]2O)(C[5a]N[5a]H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]2C[5a])(H)	107.1530	0.000	1	107.1530	0.000	1	107.1530	0.000	1	110.7900	7.633	7	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){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]O)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	113.4470	0.000	1	112.1872	2.899	5	111.3962	6.073	6	110.7900	7.633	7	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){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]O)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	112.7417	0.520	3	112.1872	2.899	5	111.3962	6.073	6	110.7900	7.633	7	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){1|N<3>,2|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	109.2640	0.000	1	112.1872	2.899	5	111.3962	6.073	6	110.7900	7.633	7	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]O[5a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(OH){1|O<2>,2|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]O[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	107.4410	0.000	1	107.4410	0.000	1	111.3962	6.073	6	110.7900	7.633	7	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	4:3:2:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5]-4:N[5a]-3:N[5a]-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(OH)	C[5a](C[5]C[5,6a]C[5]O)(N[5a]N[5a]H)(N[5a]N[5a])	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(OH){2|C<3>,2|N<2>,3|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	106.1080	0.000	1	106.1080	0.000	1	106.1080	0.000	1	106.5100	0.323	2	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	4:3:2:	4:1:	C[5,6a]-3:C[5a]-3:N[5]-3:O-2:	C[5]-4:C[5a]-3:O[5a]-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(N[5]C[5]C)(OH)	C[5a](C[5]C[5,6a]N[5]O)(C[5a]C[5a]H)(O[5a]C[5a])	O(C[5]C[5,6a]C[5a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(N[5]C[5]C)(OH){1|Cl<1>,1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5]C[5,6a]N[5]O)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]C[5a]N[5])(H)	106.9120	0.000	1	106.9120	0.000	1	106.9120	0.000	1	106.5100	0.323	2	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5a]C[5])(H)	113.3850	0.000	1	112.9375	0.401	2	112.9375	0.401	2	111.5430	6.034	3	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(OH){1|N<3>,3|C<3>,4|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]C[5a]C[5])(H)	112.4900	0.000	1	112.9375	0.401	2	112.9375	0.401	2	111.5430	6.034	3	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5a]-3:C[5]-3:O-2:	C[5]-4:C[5a]-3:N[5a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]N[5]O)(OH)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(N[5a]C[5a]C)	O(C[5]C[5,6a]C[5a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]N[5]O)(OH){2|C<4>,2|H<1>,4|C<3>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(N[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5a]C[5])(H)	108.7540	0.000	1	108.7540	0.000	1	108.7540	0.000	1	111.5430	6.034	3	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:3:3:2:	4:3:3:	4:4:	C[5a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5a]-3:N[5a]-3:	C[5]-4:C-4:	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(N[5]C[5]Ni)(OC)	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H)	O(C[5]C[5a]C[5]N[5])(CH3)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(N[5]C[5]Ni)(OC){3|H<1>,5|C<3>}	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|H<1>,4|C<3>}	O(C[5]C[5a]C[5]N[5])(CH3)	106.2995	0.817	2	106.2995	0.667	2	106.2995	0.667	2	106.2995	0.667	2	109.7781	8.200	16	111.6030	7.556	1115
474	727	893	0:SP3_SP2_SP3	C[5]	C[5a]	O	3:4:2:2:	3:4:2:	4:1:	C[5a]-3:C[5]-4:O[5]-2:O-2:	C[5a]-3:C[5]-4:O[5a]-2:	C[5]-4:H-1:	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(C[5]C[5a]C[5]O[5])(H)	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(C[5]C[5a]C[5]O[5])(H)	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	109.7781	8.200	16	111.6030	7.556	1115
474	727	909	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	S	3:4:2:2:	3:4:3:	4:3:	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[6a]-3:	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)	S(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]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])(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>}	S(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)	120.7600	0.000	1	120.7600	0.000	1	120.7600	0.000	1	120.7600	0.000	1	120.7600	0.000	1	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,5a]	S	3:3:2:1:	3:4:2:	4:3:	C[5,5a]-3:C[5,6a]-3:S-2:H-1:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5]-4:C[6a]-3:	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(SC[6a])(H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HS)(S[5a]C[5a])	S(C[5]C[5,5a]C[5,6a]H)(C[6a]C[6a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(SC[6a])(H){1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HS)(S[5a]C[5a]){2|C<3>,2|H<1>}	S(C[5]C[5,5a]C[5,6a]H)(C[6a]C[6a]2)	114.6395	0.285	4	114.6395	0.081	4	114.6395	0.081	4	114.6395	0.081	4	114.6395	0.081	4	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:2:1:	3:4:3:	4:3:	C[5,5a]-3:C[5,6a]-3:S-2:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(SC[6a])(H)	C[5,6a](C[5,6a]C[6a,6a]C[5,5a])(C[5]C[5,5a]HS)(C[6a]C[6a]H)	S(C[5]C[5,5a]C[5,6a]H)(C[6a]C[6a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(SC[6a])(H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,5a])(C[5]C[5,5a]HS)(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S(C[5]C[5,5a]C[5,6a]H)(C[6a]C[6a]2)	109.2795	0.323	4	109.2795	0.104	4	109.2795	0.104	4	109.2795	0.104	4	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:2:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:S-2:S-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]SS)	S(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])2{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]SS){1|C<3>,1|O<1>,3|H<1>}	S(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)	115.6330	1.427	2	115.6330	2.036	2	115.6330	2.036	2	115.6330	2.036	2	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	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[6a]-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)	S(C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]2)	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>}	S(C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]2)	108.7190	0.000	1	108.7190	0.000	1	108.7190	0.000	1	108.7190	0.000	1	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:2:3:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:S-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a])(CCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CS)	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a])(CCH){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]CS){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	109.8670	0.000	1	109.8670	0.000	1	109.8670	0.000	1	111.7070	2.539	3	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:2:3:	3:3:4:	4:3:	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[6a]-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)	S(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)	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>}	S(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)	112.6270	0.000	2	112.6270	0.000	2	112.6270	0.000	2	111.7070	2.539	3	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:2:4:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:S-2:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(CH3)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CS)	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(CH3){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]CS){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	111.3345	1.013	2	111.3345	1.027	2	112.0097	1.881	3	112.0097	1.881	3	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:2:4:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:S-2:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CS)	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(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]CS){1|C<3>,1|S<2>,2|H<1>}	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	113.3600	0.000	1	113.3600	0.000	1	112.0097	1.881	3	112.0097	1.881	3	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5a]-3:C[5]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(SC[6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5a]C[5]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(SC[6a]){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]S)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)	110.7370	0.000	1	110.7370	0.000	1	110.7370	0.000	1	111.9340	1.106	3	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:N[5a]-3:C[5]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(SC[6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(SC[6a]){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]N[5a]C[5]S)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)	112.5325	0.250	2	112.5325	0.062	2	112.5325	0.062	2	111.9340	1.106	3	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:3:4:2:	3:3:4:	4:3:	C[5,6a]-3:C[5]-3:C-4:S-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(SC[6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CS)	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(SC[6a]){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]CS){1|C<3>,1|O<1>,3|H<1>}	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HS)	S(C[5]C[5,6a]C[5]H)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC)(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]HS){1|C<3>,1|O<1>,4|H<1>}	S(C[5]C[5,6a]C[5]H)(COS)	114.9230	0.000	1	114.9230	0.000	1	114.9230	0.000	1	112.4302	10.940	5	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a])(H)	C[5,6a](C[5,6a]C[6a]C[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)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a])(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]C[5]HS){1|C<4>,2|C<3>,4|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	113.5113	0.754	3	113.5113	0.568	3	111.8070	11.998	4	112.4302	10.940	5	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5,6a]	S	3:4:2:1:	3:3:4:	4:3:	C[5,6a]-3:C[5]-4:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(SC[6a])(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)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(SC[6a])(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]HS){1|C<3>,1|S<4>,4|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	106.6940	0.000	1	106.6940	0.000	1	111.8070	11.998	4	112.4302	10.940	5	111.7045	5.891	22	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP2	C[5]	C[5a]	S	3:3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[5a]-3:C[5]-3:S-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(SC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]S)(C[5a]N[5a]H)	S(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(SC[6a]){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]S)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	S(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)	107.9120	0.000	1	107.9120	0.000	1	107.9120	0.000	1	107.9120	0.000	1	107.9120	0.000	1	112.3117	9.054	28
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HS)	S(C[5]C[5,6a]C[5]H)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC)(H){1|S<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]HS){1|S<2>,2|C<3>,3|H<1>}	S(C[5]C[5,6a]C[5]H)(CC[6a]HH)	112.4555	0.954	2	112.4555	0.910	2	112.4555	0.910	2	112.9675	9.566	13	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HS)	S(C[5]C[5,6a]N[5]H)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(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]HS){1|C<2>,1|C<3>,2|H<1>,2|O<1>}	S(C[5]C[5,6a]N[5]H)(CCCH)	114.6840	0.000	1	114.6840	0.000	1	113.3138	11.801	10	112.9675	9.566	13	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:N[5]-3:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]HS)	S(C[5]C[5,6a]N[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(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]HS){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	S(C[5]C[5,6a]N[5]H)(CCHH)	113.1616	3.608	9	113.1616	13.015	9	113.3138	11.801	10	112.9675	9.566	13	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:2:1:	3:3:4:	4:4:	C[5,6a]-3:S[5]-3:S-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]C)(SC)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]HS)	S(C[5]C[5,6a]S[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]C)(SC)(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]HS){1|C<3>,1|C<4>,4|H<1>}	S(C[5]C[5,6a]S[5]H)(CH3)	110.5290	0.000	1	110.5290	0.000	1	110.5290	0.000	1	112.9675	9.566	13	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C[5]-3:S-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(SC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2S)	S(C[5]C[5,6a]C[5]2)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(SC){1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2S){1|O<1>,3|C<3>,3|H<1>}	S(C[5]C[5,6a]C[5]2)(CCCH)	105.2590	0.000	1	105.2590	0.000	1	105.2590	0.000	1	105.2590	0.000	1	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC)	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])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC){1|C<4>,3|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])(CH3)	100.5696	1.600	2	100.5696	2.560	2	100.5696	2.560	2	108.8986	34.905	7	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[5]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(SC)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(SC){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]S)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	111.4835	0.144	2	111.4835	0.021	2	112.7113	2.666	4	108.8986	34.905	7	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[5]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(SC)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]C[6a]C[5])(CF3)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(SC){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]S)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5,6a]C[6a]C[5])(CF3)	112.9520	0.000	1	112.9520	0.000	1	112.7113	2.666	4	108.8986	34.905	7	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[5]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(SC)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]C[6a]C[5])(CF3)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(SC){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]S)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5,6a]C[6a]C[5])(CF3)	114.9260	0.000	1	114.9260	0.000	1	112.7113	2.666	4	108.8986	34.905	7	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:3:2:	3:4:3:	4:4:	C[5,6a]-3:C[6a]-3:C[5]-3:S-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(SC[6])	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5]S)(C[6a]C[6a]H)	S(C[5]C[5,6a]C[6a]C[5])(C[6]C[6]O[6]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(SC[6]){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]S)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5,6a]C[6a]C[5])(C[6]C[6]O[6]H)	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	108.8986	34.905	7	111.3354	19.962	23	111.3354	19.962	23
474	727	909	0:SP3_SP2_SP3	C[5]	C[5,6a]	S	3:3:4:2:	3:3:4:	4:4:	C[5,6a]-3:C[5]-3:C-4:S-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(SC)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CS)	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(SC){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]CS){1|C<3>,1|O<1>,2|H<1>}	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	112.2930	0.000	2	112.2930	0.000	2	112.2930	0.000	2	112.2930	0.000	2	111.3354	19.962	23	111.3354	19.962	23
474	727	914	0:SP3_SP2_SP2	C[5,3x6]	C[5,6,6a]	N[6]	3:3:4:2:	3:3:4:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,3x6]-4:N[6]-2:	C[5,6a,6a]-3:C[5a,6,6a]-3:C[5,3x6]-4:	C[5,3x6]-4:C[5a,6]-3:	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6])	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6])	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6])	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6]){10|C<3>,1|H<1>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6]){10|C<3>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6]){1|N<3>,9|C<3>}	108.0060	0.000	1	108.0060	0.000	1	108.0060	0.000	1	108.0060	0.000	1	105.2173	4.638	4	107.7371	12.730	7
474	727	914	0:SP3_SP2_SP2	C[5,3x6]	C[5,6,6a]	N[6]	3:3:4:2:	3:4:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,3x6]-4:N[6]-2:	C[5,6a,6a]-3:C[5,3x6]-4:C[5,6,6a]-3:	C[5,3x6]-4:C[5a,6]-3:	C[5,3x6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6])	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6])	C[5,3x6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6]){10|C<3>,1|H<1>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a]){10|C<3>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6]){1|N<3>,9|C<3>}	104.0240	0.000	1	104.0240	0.000	1	104.0240	0.000	1	104.0240	0.000	1	105.2173	4.638	4	107.7371	12.730	7
474	727	914	0:SP3_SP2_SP2	C[5,3x6]	C[5,6,6a]	N[6]	3:3:4:2:	4:3:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,3x6]-4:N[6]-2:	C[5,3x6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,3x6]-4:C[5a,6]-3:	C[5,3x6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6])	C[5,6,6a](C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2)	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6])	C[5,3x6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6]){10|C<3>,1|H<1>}	C[5,6,6a](C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2){10|C<3>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6]){1|N<3>,9|C<3>}	105.7310	0.000	1	105.7310	0.000	1	104.4195	3.440	2	104.4195	3.440	2	105.2173	4.638	4	107.7371	12.730	7
474	727	914	0:SP3_SP2_SP2	C[5,3x6]	C[5,6,6a]	N[6]	3:3:4:2:	4:3:3:	4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,3x6]-4:N[6]-2:	C[5,3x6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,3x6]-4:C[5a,6]-3:	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6])	C[5,6,6a](C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2)	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6])	C[5,3x6](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[5,3x6]C[5,6,6a]2C[6])(N[6]C[5a,6]){10|C<3>,1|H<1>}	C[5,6,6a](C[5,3x6]C[5,6,6a]C[5,3x6]N[6])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6a,6a]C[5,6a,6a]2){10|C<3>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6]){1|N<3>,9|C<3>}	103.1080	0.000	1	103.1080	0.000	1	104.4195	3.440	2	104.4195	3.440	2	105.2173	4.638	4	107.7371	12.730	7
474	727	914	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]N[5]O)(N[6]C[6])	C[5,6a](C[5,6]C[5,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]N[6]S)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]N[5]O)(N[6]C[6]){1|N<3>,1|S<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6a](C[5,6]C[5,6]C[5]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]N[6]S){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	109.8650	0.000	1	109.8650	0.000	1	109.8650	0.000	1	111.0970	1.601	3	111.0970	1.601	3	107.7371	12.730	7
474	727	914	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	N[6]	3:4:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6]-4:C[5]-3:N[6]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C[6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]HH)(C[5]N[5]O)(N[6]C[6])	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5a,6]N)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]HH)(C[5]N[5]O)(N[6]C[6]){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5,6a](C[5,6]C[5]C[6]N[6])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5a,6]N){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	111.7130	0.962	2	111.7130	0.925	2	111.7130	0.925	2	111.0970	1.601	3	111.0970	1.601	3	107.7371	12.730	7
474	727	924	0:SP3_SP-NON_SP2	C[5,5,6]	C[5,6,6a]	Br	3:4:4:1:	4:3:3:	4:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:Br-1:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]BrH)(C[5,6]C[5,6]BrH)(Br)	C[5,6,6a](C[5,5,6]C[5,5]C[5,6]Br)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	Br(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]BrH)(C[5,6]C[5,6]BrH)(Br){1|Br<1>,2|C<3>,3|H<1>}	C[5,6,6a](C[5,5,6]C[5,5]C[5,6]Br)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){2|Br<1>,1|C<3>,1|C<4>,5|H<1>}	Br(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])	116.7460	0.000	1	116.7460	0.000	1	116.7460	0.000	1	116.7460	0.000	1	116.7460	0.000	1	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5,5]	C[5,6a]	Br	3:4:4:1:	4:3:3:	4:	C[5,6a]-3:C[5,5]-4:C[5]-4:Br-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(Br)	C[5,6a](C[5,5]C[5,5]C[5]Br)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	Br(C[5,5]C[5,6a]C[5,5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(Br){2|H<1>,2|S<4>,3|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]Br)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|S<4>,5|H<1>}	Br(C[5,5]C[5,6a]C[5,5]C[5])	109.2390	0.000	1	109.3535	0.026	2	109.3535	0.026	2	109.3535	0.026	2	109.3535	0.026	2	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5,5]	C[5,6a]	Br	3:4:4:1:	4:3:3:	4:	C[5,6a]-3:C[5,5]-4:C[5]-4:Br-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(Br)	C[5,6a](C[5,5]C[5,5]C[5]Br)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	Br(C[5,5]C[5,6a]C[5,5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(Br){3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]Br)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	Br(C[5,5]C[5,6a]C[5,5]C[5])	109.4680	0.000	1	109.3535	0.026	2	109.3535	0.026	2	109.3535	0.026	2	109.3535	0.026	2	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5,6,6]	C[5,6,6a]	Br	3:3:3:1:	3:4:3:	4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:Br-1:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(Br)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Br)(C[5,6,6a]C[5,6a,6a]C[5,6,6])	Br(C[5,6,6]C[5,6,6a]2C[5,6,6])	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(Br){3|C<4>,5|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Br)(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|Br<1>,8|C<3>}	Br(C[5,6,6]C[5,6,6a]2C[5,6,6])	110.0175	0.394	2	111.4948	3.194	4	111.4948	3.194	4	111.4948	3.194	4	111.5680	2.423	5	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5,6,6]	C[5,6,6a]	Br	3:3:3:1:	3:4:3:	4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:Br-1:	C[5,6a,6a]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(Br)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Br)(C[5,6,6a]C[5,6a,6a]C[5,6,6])	Br(C[5,6,6]C[5,6,6a]2C[5,6,6])	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(Br){3|C<4>,5|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Br)(C[5,6,6a]C[5,6a,6a]C[5,6,6]){1|O<2>,8|C<3>}	Br(C[5,6,6]C[5,6,6a]2C[5,6,6])	112.9720	0.836	2	111.4948	3.194	4	111.4948	3.194	4	111.4948	3.194	4	111.5680	2.423	5	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5,6,6]	C[5,6,6a]	Br	3:3:3:1:	4:3:3:	4:	C[5,6,6a]-3:C[5,6,6a]-3:N[5a,6,6]-3:Br-1:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6a,6a]-3:	C[5,6,6]-4:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(N[5a,6,6]C[5a,6,6]2)(Br)	C[5,6,6a](C[5,6,6]C[5,6,6a]N[5a,6,6]Br)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2)	Br(C[5,6,6]C[5,6,6a]2N[5a,6,6])	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(N[5a,6,6]C[5a,6,6]2)(Br){2|C<4>,6|C<3>}	C[5,6,6a](C[5,6,6]C[5,6,6a]N[5a,6,6]Br)(C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6a,6a]C[5,6a,6a]2){1|O<2>,8|C<3>}	Br(C[5,6,6]C[5,6,6a]2N[5a,6,6])	111.8610	0.000	1	111.8610	0.000	1	111.8610	0.000	1	111.8610	0.000	1	111.5680	2.423	5	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:C[5]-3:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Br)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Br)(H){1|Br<1>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]BrH)(C[6a]C[6a]H){1|Br<1>,2|C<3>,2|H<1>}	Br(C[5]C[5,6a]C[5]H)	112.2720	0.000	1	112.2720	0.000	1	113.3747	0.965	3	113.3747	0.965	3	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:C[5]-3:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(Br)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(Br)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]BrH)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	Br(C[5]C[5,6a]C[5]H)	113.9260	0.325	2	113.9260	0.106	2	113.3747	0.965	3	113.3747	0.965	3	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:3:4:1:	3:4:3:	4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:Br-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2Br)(Br)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]Br)(C[6a]C[6a]H)	Br(C[5]C[5,6a]2C[5])	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2Br)(Br){2|H<1>,8|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]Br)(C[6a]C[6a]H){1|Br<1>,2|H<1>,5|C<3>}	Br(C[5]C[5,6a]2C[5])	108.4903	0.893	4	108.4903	0.797	4	108.4903	0.797	4	108.8448	1.226	5	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:3:4:1:	3:4:3:	4:	C[5,6a]-3:C[5]-3:C-4:Br-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]BrC)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]BrC)(C[6a]C[6a]H){1|O<1>,2|C<3>,2|H<1>}	Br(C[5]C[5,6a]C[5]C)	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	108.8448	1.226	5	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:Br-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(Br)(H)	C[5,6a](C[5,6a]C[5,6a]C[5])2(C[5]C[5]BrH)	Br(C[5]C[5,6a]C[5]H)	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(Br)(H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])2(C[5]C[5]BrH){2|Br<1>,1|C<3>,3|C<4>,4|H<1>}	Br(C[5]C[5,6a]C[5]H)	109.3043	1.451	6	109.3043	2.105	6	109.3043	2.105	6	109.0053	2.380	7	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:3:4:	4:	C[5,6a]-3:C[5]-4:Br-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(Br)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Br)(C[5]C[5]BrH)	Br(C[5]C[5,6a]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(Br)(H){1|Br<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]Br)(C[5]C[5]BrH){2|Br<1>,1|C<3>,1|O<2>,3|H<1>}	Br(C[5]C[5,6a]C[5]H)	107.2110	0.000	1	107.2110	0.000	1	107.2110	0.000	1	109.0053	2.380	7	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]2)(Br)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]2)(Br)(H){1|C<4>,1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	Br(C[5]C[5,6a]C[5,5]H)	115.1630	0.000	1	116.1470	7.652	5	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]2)(Br)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]2)(Br)(H){1|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	Br(C[5]C[5,6a]C[5,5]H)	116.3930	3.130	4	116.1470	7.652	5	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]C)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H){1|C<4>,1|O<2>,1|S<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]C){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	Br(C[5]C[5,6a]C[5,5]H)	109.1780	0.000	1	109.1780	0.000	1	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H){1|O<2>,1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	Br(C[5]C[5,6a]C[5,5]H)	109.6590	0.000	1	108.2160	1.894	3	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H){1|O<2>,1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>}	Br(C[5]C[5,6a]C[5,5]H)	108.0710	0.000	1	108.2160	1.894	3	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(Br)(H){1|O<2>,1|S<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	Br(C[5]C[5,6a]C[5,5]H)	106.9180	0.000	1	108.2160	1.894	3	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5,5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]2)(Br)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]2)(Br)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	Br(C[5]C[5,6a]C[5,5]H)	110.9540	0.921	2	110.9540	0.848	2	112.4063	17.253	11	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	3:4:1:1:	3:4:3:	4:	C[5,6a]-3:C[5]-4:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]ClH)(Br)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]ClH)(Br)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]BrH)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|O<1>,3|H<1>}	Br(C[5]C[5,6a]C[5]H)	113.6680	0.000	1	113.6680	0.000	1	113.6680	0.000	1	112.5114	15.817	12	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	4:3:1:1:	3:3:4:	4:	C[5,5]-4:C[5,6a]-3:Br-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(Br)(H)	C[5,6a](C[5,6a]C[5,5]N[6a])(C[6a]C[6a,6a]H)(C[5]C[5,5]BrH)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(Br)(H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	C[5,6a](C[5,6a]C[5,5]N[6a])(C[6a]C[6a,6a]H)(C[5]C[5,5]BrH){1|C<4>,2|H<1>,3|C<3>}	Br(C[5]C[5,6a]C[5,5]H)	109.6223	0.606	6	109.6223	0.367	6	109.6223	0.367	6	109.6223	0.367	6	110.8628	9.472	34	111.0150	8.853	42
474	727	924	0:SP3_SP-NON_SP2	C[5]	C[5,6a]	Br	4:3:1:1:	3:4:3:	4:	C[5,5]-4:C[5,6a]-3:Br-1:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(Br)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]BrH)(C[6a]C[6a]H)	Br(C[5]C[5,6a]C[5,5]H)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(Br)(H){1|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[5,5]BrH)(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	Br(C[5]C[5,6a]C[5,5]H)	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	110.8628	9.472	34	111.0150	8.853	42
474	727	930	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	C	3:2:3:3:	3:4:3:	4:3:1:	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[6a]-3:O-1:	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)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)(O)	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>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)(O)	118.1360	0.000	1	118.1360	0.000	1	118.1360	0.000	1	119.1145	1.915	2	118.2123	4.246	6	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	C	3:2:3:3:	3:4:3:	4:3:1:	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:N[5]-3:O-1:	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)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	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>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	120.0930	0.000	1	120.0930	0.000	1	120.0930	0.000	1	119.1145	1.915	2	118.2123	4.246	6	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	C	3:4:2:3:	3:4:3:	4:3:1:	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:N-3:O-1:	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)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	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>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	118.4970	0.000	1	118.4970	0.000	1	118.4970	0.000	1	118.4970	0.000	1	118.2123	4.246	6	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	C	3:4:2:3:	4:3:3:	4:4:2:	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-4: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)	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)	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	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>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	118.5220	0.000	1	118.5220	0.000	1	118.5220	0.000	1	118.5220	0.000	1	118.2123	4.246	6	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	C	3:4:3:3:	3:4:3:	4:3:1:	C[5,6,6a]-3:N[5,5]-4:C[5,6]-3:C-3:	C[5,6,6a]-3:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]HH)(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]N[5,5]C)(C[6a]C[6a]H)	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]HH)(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]N[5,5]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	119.7180	0.000	1	119.7180	0.000	1	119.7180	0.000	1	119.7180	0.000	1	118.2123	4.246	6	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5,6]	C[5,6,6a]	C	3:4:3:3:	4:3:3:	4:4:1:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:C-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C-4:O-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO)	C[5,6,6a](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H)	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO){2|C<3>,3|H<1>}	C[5,6,6a](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	118.2123	4.246	6	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:C-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CHO)	C[5,6a](C[5,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	C(C[5,5]C[3,5,5]C[5,6a]2)(H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CHO){3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	C(C[5,5]C[3,5,5]C[5,6a]2)(H)(O)	119.1280	0.000	1	113.8615	55.472	2	113.8615	55.472	2	113.8615	55.472	2	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:C-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:H-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CHO)	C[5,6a](C[5,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	C(C[5,5]C[3,5,5]C[5,6a]2)(H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CHO){3|H<1>,5|C<3>}	C[5,6a](C[5,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C(C[5,5]C[3,5,5]C[5,6a]2)(H)(O)	108.5950	0.000	1	113.8615	55.472	2	113.8615	55.472	2	113.8615	55.472	2	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-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])2(C[5,5]N[5]O[5]H)(COO)	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|Br<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	108.4770	0.000	1	109.5545	2.322	2	112.6128	13.247	4	113.0088	10.523	6	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-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])2(C[5,5]N[5]O[5]H)(COO)	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<2>,3|C<3>,4|H<1>}	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	110.6320	0.000	1	109.5545	2.322	2	112.6128	13.247	4	113.0088	10.523	6	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-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])2(C[5,5]N[5]O[5]H)(COO)	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	115.6070	0.000	1	115.6710	0.008	2	112.6128	13.247	4	113.0088	10.523	6	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-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])2(C[5,5]N[5]O[5]H)(COO)	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){3|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	115.7350	0.000	1	115.6710	0.008	2	112.6128	13.247	4	113.0088	10.523	6	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-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])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO)	C[5,6a](C[5,5]N[5,5]C[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO){1|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,5]N[5,5]C[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|O<1>,3|C<3>,4|H<1>}	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	111.4570	0.000	1	111.4570	0.000	1	113.8010	10.989	2	113.0088	10.523	6	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-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])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO)	C[5,6a](C[5,5]N[5,5]C[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO){1|H<1>,3|C<3>,3|O<1>}	C[5,6a](C[5,5]N[5,5]C[5]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	116.1450	0.000	1	116.1450	0.000	1	113.8010	10.989	2	113.0088	10.523	6	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:N-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO)	C[5,6a](C[5,5]N[5,5]C[5]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO){1|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]N[5,5]C[5]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,6|H<1>}	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:4:3:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[3,5,5]-4:C[5]-3:C-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[3,5,5]C[3,5]2C)(C[5]C[5]H)(COO)	C[5,6a](C[5,5]C[3,5,5]C[5]C)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(COO){2|C<3>,4|H<1>}	C[5,6a](C[5,5]C[3,5,5]C[5]C)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:4:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[5,5]-4:C[5,6a]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,5]C[5,5]C[5]C)(C[5,6a]C[6a]O[5])	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,5]C[5,5]C[5]C)(C[5,6a]C[6a]O[5]){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	114.1080	0.000	2	114.1080	0.000	2	112.6830	2.708	4	112.6830	2.708	4	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:4:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[5,5]-4:C[5,6a]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,5]C[5,5]C[5]C)(C[5,6a]C[6a]O[5])	C(C[5,5]C[5,6a]C[5,5]C[5])(OC[6])(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,5]C[5,5]C[5]C)(C[5,6a]C[6a]O[5]){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(OC[6])(O)	111.2580	0.000	2	111.2580	0.000	2	112.6830	2.708	4	112.6830	2.708	4	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	3:4:4:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-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]HH)(COO)	C[5,6a](C[5,5]C[5,5]C[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(COO){2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	109.9200	0.155	4	109.9200	0.024	4	109.9200	0.024	4	109.9200	0.024	4	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	4:3:3:3:	4:3:3:	4:2:1:	C[5,5]-4:C[5,6a]-3:C[5,6a]-3:C-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO)	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO){1|Br<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Br<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	118.6200	0.000	1	118.6200	0.000	1	114.3625	36.253	2	114.3625	36.253	2	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,5]	C[5,6a]	C	4:3:3:3:	4:3:3:	4:2:1:	C[5,5]-4:C[5,6a]-3:C[5,6a]-3:C-3:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO)	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO){1|Br<1>,3|H<1>,6|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	110.1050	0.000	1	110.1050	0.000	1	114.3625	36.253	2	114.3625	36.253	2	112.3953	10.180	20	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6,6]	C[5,6,6a]	C	3:3:4:3:	3:3:4:	4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-3:	C[5,6a,6a]-3:C[5a,6,6a]-3:C[5,6,6]-4:	C[5,6,6]-4:C[6a]-3:N-3:	C[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[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N)	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]C)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[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[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6,6a]C[5a,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]C){1|Os<7>,1|C<4>,7|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	117.4190	0.000	1	117.4190	0.000	1	117.4190	0.000	1	117.4190	0.000	1	116.0998	6.959	4	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6,6]	C[5,6,6a]	C	3:3:4:3:	3:4:3:	4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-3:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C[6a]-3:N-3:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]C)(C[5,6a,6a]C[5,6a,6a]2)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]C)(C[5,6a,6a]C[5,6a,6a]2){1|Os<7>,1|C<4>,8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	112.8950	0.000	1	112.8950	0.000	1	115.6600	9.278	3	115.6600	9.278	3	116.0998	6.959	4	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6,6]	C[5,6,6a]	C	3:3:4:3:	3:4:3:	4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-3:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C[6a]-3:N-3:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]C)(C[5,6a,6a]C[5,6a,6a]2)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]C)(C[5,6a,6a]C[5,6a,6a]2){1|Os<7>,1|C<4>,7|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	118.9250	0.000	1	118.9250	0.000	1	115.6600	9.278	3	115.6600	9.278	3	116.0998	6.959	4	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6,6]	C[5,6,6a]	C	3:3:4:3:	3:4:3:	4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-3:	C[5,6,6a]-3:C[5,6,6]-4:C[5,6a,6a]-3:	C[5,6,6]-4:C[6a]-3:N-3:	C[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[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N)	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]C)(C[5,6a,6a]C[5,6a,6a]2)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[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[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N){1|C<4>,7|C<3>}	C[5,6,6a](C[5,6,6a]C[5,6a,6a]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6]C)(C[5,6a,6a]C[5,6a,6a]2){1|Os<7>,1|C<4>,8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	115.1600	0.000	1	115.1600	0.000	1	115.6600	9.278	3	115.6600	9.278	3	116.0998	6.959	4	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6,6a]-3:C[6]-4:C[5]-3:C-3:	C[6,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO)	C[5,6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5,6]C[5]C[6]C)	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO){1|C<4>,1|N<2>,3|C<3>}	C[5,6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5,6]C[5]C[6]C){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	111.0340	0.000	1	112.4975	4.284	2	112.4975	4.284	2	112.4975	4.284	2	111.5763	4.687	3	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6,6a]-3:C[6]-4:C[5]-3:C-3:	C[6,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO)	C[5,6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5,6]C[5]C[6]C)	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO){1|C<4>,4|C<3>}	C[5,6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5,6]C[5]C[6]C){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	113.9610	0.000	1	112.4975	4.284	2	112.4975	4.284	2	112.4975	4.284	2	111.5763	4.687	3	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6,6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[5,6,6a]-3:C[5]-4:C[6]-4:C-3:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	C[5,6,6a](C[5,6a]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]C[6]C)	C(C[5,6]C[5,6,6a]C[5]C[6])(OH)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(COO){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[5]C[6]C){1|C<3>,1|C<4>,1|O<1>,8|H<1>}	C(C[5,6]C[5,6,6a]C[5]C[6])(OH)(O)	109.7340	0.000	1	109.7340	0.000	1	109.7340	0.000	1	109.7340	0.000	1	111.5763	4.687	3	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:3:3:3:	4:3:3:	4:2:1:	N[5a,6]-3:C[5,6a]-3:N[5,6]-3:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO)	C[5,6a](C[5,6]N[5a,6]N[5,6]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO){2|H<1>,3|O<1>,5|C<3>}	C[5,6a](C[5,6]N[5a,6]N[5,6]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,4|C<3>}	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)(CCH)	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHH)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)(CCH){1|O<2>,3|C<3>,5|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]C[5])(C[6a]C[5,6a]H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CHH)(H)	109.1400	0.846	2	109.1400	0.715	2	109.1400	0.715	2	109.4460	0.639	3	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:N-3:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	C[5,6a](C[5,6]N[5,6]C[6]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6]N[5,6]C[6]C)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	110.0580	0.000	1	110.0580	0.000	1	110.0580	0.000	1	109.4460	0.639	3	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:4:3:3:	4:3:3:	4:2:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(COO)	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]N[6a]C[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,1|N<2>,7|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]N[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:N-3:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO)	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]N[6]C)(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	117.3300	0.000	1	117.3300	0.000	1	117.3300	0.000	1	117.3300	0.000	1	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]O[6]HH)(CHO)	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]O[6]HH)(CHO){2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<2>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)(O)	106.8750	0.000	1	106.7605	0.026	2	106.7605	0.026	2	106.7605	0.026	2	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:4:4:3:	4:3:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:H-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]O[6]HH)(CHO)	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]O[6]HH)(CHO){2|H<1>,4|C<3>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|Br<1>,1|O<2>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)(O)	106.6460	0.000	1	106.7605	0.026	2	106.7605	0.026	2	106.7605	0.026	2	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5,6a]	C	3:4:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6]-4:C-3:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HO)(CCO)	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])(CNO)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HO)(CCO){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|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	110.0060	0.000	1	110.0060	0.000	1	110.0060	0.000	1	110.0060	0.000	1	110.5000	11.111	9	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C-2:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(CCH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]C)	C(C[5,6]C[5a,6]N[5,6]C[5])(CC)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(CCH){1|C<4>,6|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]C){1|H<1>,1|O<1>,5|C<3>}	C(C[5,6]C[5a,6]N[5,6]C[5])(CC)(H)	111.7170	0.000	1	111.7170	0.000	1	111.7170	0.000	1	111.7170	0.000	1	110.7756	3.416	5	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	C	3:3:3:3:	4:3:2:	4:3:1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:N[5a,6]-3:N[5a]-2:	C[5,6]-4:N-3:O-1:	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO)	C[5a,6](C[5,6]N[5,6]C[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO){1|O<1>,3|C<3>,3|H<1>}	C[5a,6](C[5,6]N[5,6]C[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	112.1180	0.000	1	112.1180	0.000	1	112.1180	0.000	1	112.1180	0.000	1	110.7756	3.416	5	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-3:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:O-2:O-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	110.7756	3.416	5	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	C	3:3:4:3:	3:4:3:	4:3:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-3:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HO)(CCH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C(C[5,6]C[5a,6]N[5,6]C[5])(CCH)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HO)(CCH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(CCH)(H)	112.4770	0.000	1	112.4770	0.000	1	112.4770	0.000	1	112.4770	0.000	1	110.7756	3.416	5	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5,6]	C[5a,6]	C	3:4:2:3:	3:4:3:	4:2:1:	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:O-2:O-1:	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])	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	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>}	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	110.7756	3.416	5	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,5a]-3:C[6a]-3:N[5]-3:C-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]C)(C[5a]C[5a,6a]H)	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|O<1>,3|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]C)(C[5a]C[5a,6a]H){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	108.7930	0.000	1	108.7930	0.000	1	108.7930	0.000	1	108.7930	0.000	1	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,5a]-3:C[6a]-3:C[5]-4:C-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CC)(COO)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]C[5]C)	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CC)(COO){1|N<3>,4|C<3>,4|H<1>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]C[5]C){1|C<4>,3|H<1>,6|C<3>}	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	103.4860	0.000	1	103.4860	0.000	1	103.4860	0.000	1	107.6110	34.031	2	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,5a]-3:N[5]-3:C-4:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]CC)	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO){1|H<1>,1|O<1>,2|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]CC){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5a]N[5]C)(OC)(O)	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	107.6110	34.031	2	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C)	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C){1|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	114.2590	0.000	1	114.2590	0.000	1	114.2590	0.000	1	114.2590	0.000	1	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,5a]-3:C[5]-4:C-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	C[5]-4:C-3:O-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]C[5]H)(CCO)(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]CH)	C(C[5]C[5,5a]C[5]H)(COO)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]C[5]H)(CCO)(H){1|C<4>,6|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]CH){1|H<1>,5|C<3>}	C(C[5]C[5,5a]C[5]H)(COO)(O)	113.1020	0.000	1	113.1020	0.000	1	113.1020	0.000	1	113.0510	0.005	2	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,5a]-3:C[5]-4:C-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH)	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H){2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	113.0000	0.000	1	113.0000	0.000	1	113.0000	0.000	1	113.0510	0.005	2	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,5a]-3:C[5]-4:C-3:O-2:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	C(C[5]C[5,5a]C[5]O)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5a]C[5]O)(OC)(O)	108.7510	0.000	1	108.7510	0.000	1	108.7510	0.000	1	108.7510	0.000	1	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,5a]-3:C[5]-4:C[6a]-3:C-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(COO)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]C[5]C)	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(COO){1|N<3>,3|H<1>,7|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]C[5]C){1|C<4>,3|H<1>,6|C<3>}	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	111.0220	0.000	1	111.0220	0.000	1	111.0220	0.000	1	111.0220	0.000	1	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[5,5a]-3:C[5]-4:C-4:C-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[5]CC)	C(C[5]C[5,5a]C[5]C)(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO){1|N<3>,4|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[5]CC){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,5a]C[5]C)(OC)(O)	111.9210	0.000	1	111.9210	0.000	1	111.9210	0.000	1	111.9210	0.000	1	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,5a]	C	4:3:4:3:	3:4:3:	4:2:1:	C[5,5]-4:C[5,5a]-3:C-4:C-3:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO)	C[5,5a](C[5,5a]N[5a]O[5])(C[5]C[5,5]CC)(C[5a]N[5a]C)	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	C[5,5a](C[5,5a]N[5a]O[5])(C[5]C[5,5]CC)(C[5a]N[5a]C){3|C<3>}	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	117.0130	0.000	1	117.0130	0.000	1	117.0130	0.000	1	117.0130	0.000	1	111.3083	13.558	10	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:S[5]-2:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]S[5]CH)	C(C[5]C[5,6a]S[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(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]CH){1|C<3>,4|H<1>}	C(C[5]C[5,6a]S[5]H)(OH)(O)	113.9160	0.000	1	113.9160	0.000	1	113.9160	0.000	1	113.9160	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:3:1:	3:4:2:	4:2:1:	C[5,6a]-3:O[5]-2:C-3:H-1:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5]-4:O-2:O-1:	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])	C(C[5]C[5,6a]O[5]H)(OC)(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>}	C(C[5]C[5,6a]O[5]H)(OC)(O)	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:O[5]-2:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	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)	C(C[5]C[5,6a]O[5]O)(OC)(O)	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>}	C(C[5]C[5,6a]O[5]O)(OC)(O)	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:3:2:	3:3:4:	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-4:C-3:	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)	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	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>}	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	112.3160	0.000	1	112.3160	0.000	1	112.3160	0.000	1	112.3160	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-2:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	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)	C(C[5]C[5,6a]N[5]C)(OC)(O)	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>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	107.1260	0.000	1	107.1260	0.000	1	107.1260	0.000	1	107.1260	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:3:3:	3:3:4:	4:3:2:	C[5,6a]-3:N[5]-2:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:N-2:	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)	C(C[5]C[5,6a]N[5]C)(COO)(NN)	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>}	C(C[5]C[5,6a]N[5]C)(COO)(NN)	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:2:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:O[5]-2:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	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)	C(C[5]C[5,6a]O[5]C)(OC)(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>}	C(C[5]C[5,6a]O[5]C)(OC)(O)	110.1855	0.792	4	110.1855	0.627	4	110.1855	0.627	4	110.1855	0.627	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:2:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:O-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	107.4100	0.000	1	107.4100	0.000	1	107.4100	0.000	1	112.2805	47.444	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:2:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:S-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a])(CCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CS)	C(C[5]C[5,6a]C[5]S)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a])(CCH){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]CS){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[5]C[5,6a]C[5]S)(CC)(H)	117.1510	0.000	1	117.1510	0.000	1	117.1510	0.000	1	112.2805	47.444	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:2:3:	3:4:3:	4:3:1:	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[6a]-3:O-1:	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)	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(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>}	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O)	114.2320	0.000	1	114.2320	0.000	1	114.2320	0.000	1	114.2320	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:2:3:	3:4:3:	4:3:3:	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-3:C-3:	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)	C(C[5]C[5,6a]C[6a]O[5])(CC[6]P[6])(CHH)	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>}	C(C[5]C[5,6a]C[6a]O[5])(CC[6]P[6])(CHH)	113.3990	0.000	1	113.3990	0.000	1	113.3990	0.000	1	113.3990	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH){2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	111.0800	0.000	1	111.0800	0.000	1	111.0800	0.000	1	111.5170	0.382	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(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>,3|H<1>}	C(C[5]C[5,6a]N[5]H)(OC)(O)	111.9540	0.000	1	111.9540	0.000	1	111.9540	0.000	1	111.5170	0.382	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-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])(N[5]C[6a]C[5])(CCH)(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)(CC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCH)(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)(CC[6a]H)(H)	110.7455	2.391	2	110.7455	5.716	2	110.7455	5.716	2	110.7455	5.716	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	120.3710	0.000	1	120.5177	0.130	3	118.2234	10.765	5	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CH){1|C<3>,1|F<1>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	120.9280	0.000	1	120.5177	0.130	3	118.2234	10.765	5	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]CH){1|Cl<1>,1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	120.2540	0.000	1	120.5177	0.130	3	118.2234	10.765	5	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Cl)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(CHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Cl)(C[5]C[5]CH){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(CHN)	113.4930	0.000	1	114.7820	3.323	2	118.2234	10.765	5	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Cl)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(CHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(H){1|Cl<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]Cl)(C[5]C[5]CH){1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(CHN)	116.0710	0.000	1	114.7820	3.323	2	118.2234	10.765	5	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]C)(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)(C[6a]C[6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]C)(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]CH){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCC)	116.0590	0.000	1	116.0590	0.000	1	116.0590	0.000	1	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5,6a]-3:N[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC)(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)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC)(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>,3|H<1>}	C(C[5]C[5,6a]N[5]H)(CHH)(COO)	115.3640	0.000	1	115.3640	0.000	1	115.3640	0.000	1	117.5057	8.719	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC)(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)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC)(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]CH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	113.4540	0.000	1	113.4540	0.000	1	113.4540	0.000	1	113.4540	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CHO)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]2H)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHO)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2H)(OC)(H)	123.1980	7.036	2	123.1980	49.501	2	123.1980	49.501	2	117.0085	67.581	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:4:3:	4:2:1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	110.8450	0.000	1	110.8450	0.000	1	110.8190	0.001	2	117.0085	67.581	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:4:3:	4:2:1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(H)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	110.7930	0.000	1	110.7930	0.000	1	110.8190	0.001	2	117.0085	67.581	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:4:3:	4:3:1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CNO)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CNO)(H){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	109.4590	0.000	1	109.4590	0.000	1	109.4590	0.000	1	109.4590	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:4:3:	4:4:1:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]2H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2H)(CH3)(O)	113.2575	0.407	2	113.2575	0.165	2	113.2575	0.165	2	113.2575	0.165	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:1:	3:4:3:	4:4:2:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:N-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CCN)(H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]2H)(CC3)(NO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCN)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]2H)(CC3)(NO)	117.1910	0.670	2	117.1910	0.449	2	117.1910	0.449	2	117.1910	0.449	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]C)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH){1|C<4>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]C)(C[5]C[5]CO){1|O<2>,2|C<3>,2|O<1>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	110.0540	0.000	1	110.0540	0.000	1	110.0540	0.000	1	109.4860	2.170	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-2:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(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)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(OH){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]CO){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(CC)(H)	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	109.4860	2.170	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-2:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFN)(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)(NO)(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFN)(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)(NO)(F)	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	109.4860	2.170	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	107.9070	0.834	2	107.9070	0.696	2	108.6292	1.158	4	109.4860	2.170	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	109.3515	0.832	2	109.3515	0.693	2	108.6292	1.158	4	109.4860	2.170	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CO)	C(C[5]C[5,6a]N[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CO){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6a]N[5]O)(OC)(O)	111.1650	0.000	1	111.1650	0.000	1	111.1650	0.000	1	109.4860	2.170	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5]C[5,6a]CO)	C(C[5]C[5,6a]2O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO){6|C<3>}	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5]C[5,6a]CO){1|O<1>,6|C<3>}	C(C[5]C[5,6a]2O)(NC[6a]H)(O)	116.0285	4.487	2	116.0285	20.130	2	116.0285	20.130	2	111.5061	17.554	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	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)(NCH)(O)	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)(NCH)(O)	110.5660	0.000	1	110.5660	0.000	1	110.5660	0.000	1	111.5061	17.554	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(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]N[5]CO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	108.9650	0.000	1	108.9650	0.000	1	108.9650	0.000	1	111.5061	17.554	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	C(C[5]C[5,6a]N[5]O)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH){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]CO){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[5]C[5,6a]N[5]O)(NCH)(O)	107.5475	0.262	2	107.5475	0.069	2	107.5475	0.069	2	111.5061	17.554	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]CO)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]CO){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	113.8600	0.000	1	113.8600	0.000	1	113.8600	0.000	1	111.5061	17.554	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:2:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-2:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CCC)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(CHH)(CN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CCC)(OH){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]CO){1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(CHH)(CN)	111.0140	0.000	1	111.0140	0.000	1	111.0140	0.000	1	111.0140	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OH)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OH){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]CO){1|H<1>,1|N<2>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	115.7350	0.000	1	115.7350	0.000	1	115.7350	0.000	1	114.1900	1.834	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(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)(CHH)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(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|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,6a]C[5]O)(CHH)(CHO)	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	114.1900	1.834	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)(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)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)(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)(C[6a]C[6a]2)(CHH)	113.2090	0.000	1	113.2090	0.000	1	113.2090	0.000	1	114.1900	1.834	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(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)(CCHH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(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|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	109.9207	12.811	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[3]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CO)	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(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]N[5]CO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	107.8690	0.605	2	107.8690	0.366	2	107.8690	0.366	2	109.9207	12.811	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:3:4:	4:4:2:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(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)(CH3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(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|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	110.8480	0.000	1	110.8480	0.000	1	110.8480	0.000	1	110.8480	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	3:4:3:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-3:C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)(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]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)(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]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	109.4880	2.700	2	109.4880	7.289	2	109.4880	7.289	2	109.4880	7.289	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(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)(OC)(O)	110.9325	0.777	4	110.9325	0.604	4	110.9325	0.604	4	111.3657	1.491	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	111.3370	0.000	1	111.3370	0.000	1	111.9433	2.692	3	111.3657	1.491	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	110.6920	0.000	1	112.2465	4.833	2	111.9433	2.692	3	111.3657	1.491	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:2:1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH)	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[5]N[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	113.8010	0.000	1	112.2465	4.833	2	111.9433	2.692	3	111.3657	1.491	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:3:2:	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-3: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[6a]O)(CC[5])	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[6a]O)(CC[5])	113.0515	3.915	2	113.0853	5.587	4	113.0853	5.587	4	112.5302	4.093	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:3:2:	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-3: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[6a]O)(CC[5])	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[6a]O)(CC[5])	113.1190	1.195	2	113.0853	5.587	4	113.0853	5.587	4	112.5302	4.093	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:3:2:	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[6a]-3: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)(C[6a]C[6a]2)(CC[5])	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)(C[6a]C[6a]2)(CC[5])	111.4200	0.082	2	111.4200	0.007	2	111.4200	0.007	2	112.5302	4.093	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:2:	3:4:3:	4:4:1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC)	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)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC){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)(CC3)(O)	115.1025	12.231	2	115.1025	149.593	2	115.1025	149.593	2	115.1025	149.593	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)2{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]CC){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.7965	2.579	2	109.7965	6.650	2	109.0437	5.025	3	108.4656	4.255	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO)	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO){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]CC){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	107.5380	0.000	1	107.5380	0.000	1	109.0437	5.025	3	108.4656	4.255	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-3:C-3:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]N[5]CC)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)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]N[5]CC){1|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	107.5985	2.112	2	107.5985	4.461	2	107.5985	4.461	2	108.4656	4.255	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-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)2	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]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)2{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]CC){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(CC[6a]2)(H)	108.6390	1.745	2	108.6390	3.046	2	108.6390	3.046	2	111.5306	7.797	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	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)	C(C[5]C[5,6a]C[5]N)(CCH)(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>}	C(C[5]C[5,6a]C[5]N)(CCH)(H)	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	111.5306	7.797	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:C-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]C)(CCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C)	C(C[5]C[5,6a]C[5]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]2)(CCH)(H)	113.2690	0.000	1	113.2690	0.000	1	113.2690	0.000	1	111.5306	7.797	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	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-3:O-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)	C(C[5]C[5,6a]C[5]N)(CCH)(O)	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>}	C(C[5]C[5,6a]C[5]N)(CCH)(O)	113.2230	0.000	1	113.2230	0.000	1	113.2230	0.000	1	111.5306	7.797	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:3:3:	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:C-3:	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)	C(C[5]C[5,6a]C[5]N)(CCO)(CHH)	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>}	C(C[5]C[5,6a]C[5]N)(CCO)(CHH)	109.7880	0.000	1	109.7880	0.000	1	110.1245	0.226	2	109.4900	0.825	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:3:3:	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:C-3:	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)	C(C[5]C[5,6a]C[5]N)(CHH)(COO)	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>}	C(C[5]C[5,6a]C[5]N)(CHH)(COO)	110.4610	0.000	1	110.4610	0.000	1	110.1245	0.226	2	109.4900	0.825	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-3:O-3:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OMg2)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OMg2){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]CO){1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	108.8555	0.800	2	108.8555	0.640	2	108.8555	0.640	2	109.4900	0.825	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:3:4:	4:4:2:	C[5,6a]-3:C[5]-3:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:Si-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO)	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)(SiC3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO){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]CC){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(SiC3)(CC)	116.8760	0.000	1	116.8760	0.000	1	116.8760	0.000	1	116.8760	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	3:4:3:	C[5,6a]-3:C[5,6a]-3:N-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-3:C[5]-4:C-3:	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)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	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>}	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	107.8675	0.161	2	107.8675	0.026	2	107.8675	0.026	2	107.8675	0.026	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2{1|H<1>,1|O<1>,1|O<2>,3|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)(OC)(O)	111.8635	4.815	2	111.8635	23.181	2	111.5323	8.002	4	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5,6a]CC)(C[6a]O[6a]O)	C(C[5]C[5,6a]2C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2{1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5,6a]CC)(C[6a]O[6a]O){4|C<3>}	C(C[5]C[5,6a]2C)(OC)(O)	111.2010	0.622	2	111.2010	0.387	2	111.5323	8.002	4	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	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])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(COO){4|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){3|H<1>,4|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	109.8620	0.000	1	109.8620	0.000	1	109.8620	0.000	1	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO)	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5a]N[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5a]N[5]C)(C[6a]C[6a]H){2|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	110.6795	0.141	2	110.6795	0.020	2	110.6795	0.020	2	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CHO)	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])(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CHO){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|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|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(OH)(H)	108.1410	0.000	1	108.1410	0.000	1	108.1410	0.000	1	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO)	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])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO){1|O<2>,2|H<1>,5|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|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	105.3980	0.000	1	105.3980	0.000	1	107.4670	8.562	2	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO)	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])(OC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO){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]C)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(OC[6a])(O)	109.5360	0.000	1	109.5360	0.000	1	107.4670	8.562	2	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]N[5]C)(C[6a]C[6a]F)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<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]F){1|C<4>,2|F<1>,2|O<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	110.1325	1.955	4	110.1325	3.821	4	110.1325	3.821	4	110.0682	5.437	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5]-3:N[4]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[4]C[4]2)(CNO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[4]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[4]C[4]2)(CNO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]N[4]C)(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	112.0290	0.000	1	112.0290	0.000	1	112.0290	0.000	1	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	106.4800	0.000	1	106.4800	0.000	1	106.4800	0.000	1	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]N[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]N[5]C)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	111.4920	0.000	1	111.4920	0.000	1	111.4920	0.000	1	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-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)(CCH)	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])(CC[6a]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCH){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]C)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]C)(H)	110.3370	0.000	1	110.3370	0.000	1	111.8525	4.593	2	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-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)(CCH)	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])(CC[6a]I)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCH){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]C)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]I)(H)	113.3680	0.000	1	113.3680	0.000	1	111.8525	4.593	2	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CNO)	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])(NCO)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CNO){4|C<3>,4|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|Br<1>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	113.3090	0.000	1	113.3090	0.000	1	113.3090	0.000	1	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O)	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[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O){4|C<3>,4|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|Br<1>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	111.7690	1.066	2	112.1617	0.633	4	112.1617	0.633	4	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O)	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[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O){4|C<3>,4|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|Cl<1>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	112.8240	0.000	1	112.1617	0.633	4	112.1617	0.633	4	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O)	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[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O){4|C<3>,4|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|F<1>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	112.2850	0.000	1	112.1617	0.633	4	112.1617	0.633	4	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-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)(N[5]C[5]C)(CCH)	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])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCH){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|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[6a]N[5])(CCH)(H)	108.5430	0.000	1	108.5430	0.000	1	108.5430	0.000	1	111.2914	4.551	11	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:2:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:N-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(N[5]C[5]C)(CCN)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]N[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(N[5]C[5]C)(CCN){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5a]N[5]C)(C[6a]C[6a]H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	113.3040	0.000	1	113.3040	0.000	1	113.3040	0.000	1	112.7495	0.615	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:3:	3:4:3:	4:3:2:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCC)	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])(COO)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCC){4|C<3>,4|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|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(COO)(CC)	112.1950	0.000	1	112.1950	0.000	1	112.1950	0.000	1	112.7495	0.615	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3)	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)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3){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)(C[5]C[5,6a]C[5])(F)	115.3780	1.208	2	115.3780	1.459	2	115.3780	1.459	2	112.9398	5.749	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3)	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)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3){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)(C[5]C[5]2)(H)	111.8060	0.000	1	111.0250	1.220	2	111.0250	1.220	2	112.9398	5.749	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3)	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)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3){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|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	110.2440	0.000	1	111.0250	1.220	2	111.0250	1.220	2	112.9398	5.749	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3)	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)(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]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]CC){1|Br<1>,1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	111.8930	0.000	1	111.8930	0.000	1	111.8930	0.000	1	112.9398	5.749	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH)	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)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH){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)2(O)	108.5660	0.000	1	108.5660	0.000	1	112.1490	25.676	2	112.1490	25.676	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3)	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)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3){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)2(O)	115.7320	0.000	1	115.7320	0.000	1	112.1490	25.676	2	112.1490	25.676	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:3:4:	3:4:3:	4:3:2:	C[5,6a]-3:C[5,6a]-3:C-3:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C-2:	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CCo2C)	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)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CCo2C){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)(C[6a]C[6a]2)(CC[5])	112.8718	1.366	4	112.8718	1.865	4	112.8718	1.865	4	112.8718	1.865	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO)	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO){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]CC){1|C<3>,1|O<1>,1|S<4>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	111.1860	0.000	2	111.1860	0.000	2	110.8889	2.885	8	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO)	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO){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]CC){1|Br<1>,1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	113.8070	0.000	1	113.8070	0.000	1	110.8889	2.885	8	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO){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]CC){1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	112.7540	0.000	1	112.7540	0.000	1	110.8889	2.885	8	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO){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]CC){1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.4745	0.856	2	109.4745	0.733	2	110.8889	2.885	8	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]CC){2|C<4>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.6145	0.204	2	109.6145	0.042	2	110.8889	2.885	8	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]N[5]CC)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]N[5]CC){1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	109.4470	0.000	1	109.4470	0.000	1	108.4265	1.564	6	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]CC)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(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]N[5]CC){1|C<3>,1|O<1>,1|S<4>,2|H<1>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	108.0520	0.000	1	108.0520	0.000	1	108.4265	1.564	6	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(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|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	110.3200	0.000	1	110.3200	0.000	1	108.4265	1.564	6	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(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|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	107.6535	0.934	2	107.6535	0.873	2	108.4265	1.564	6	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO)	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CC){2|C<3>,2|H<1>,2|O<1>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	107.4330	0.000	1	107.4330	0.000	1	108.4265	1.564	6	109.8336	3.754	14	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:C-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[6a]N[5])(CH3)(CCH)	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]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCH){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(CC[6a]H)(H)	110.8180	0.000	1	110.8180	0.000	1	113.7760	17.500	2	112.5553	13.220	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:C-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)(CH3)(CCH)	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)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCH){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|Br<1>,1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5,6a]C[5]C)(CHH)(H)	116.7340	0.000	1	116.7340	0.000	1	113.7760	17.500	2	112.5553	13.220	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO){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]CC){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	110.1140	0.000	1	110.1140	0.000	1	110.1140	0.000	1	112.5553	13.220	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(CCC)	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)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(CCC){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|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,6a]C[5]C)(CHH)(COO)	109.5350	0.000	1	109.5350	0.000	1	111.3470	6.567	2	111.3470	6.567	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCC)	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)(CHN)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCC){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)(CHN)(COO)	113.1590	0.000	1	113.1590	0.000	1	111.3470	6.567	2	111.3470	6.567	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO)	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]O[6a]O)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO){1|O<1>,1|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]O[6a]O)(C[5]C[5]CC){3|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(O)	109.8090	0.000	1	109.8090	0.000	1	112.3457	14.916	8	112.3457	14.916	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	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)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){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)(CC3)(O)	115.0717	3.865	4	115.0717	14.939	4	112.3457	14.916	8	112.3457	14.916	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	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)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){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]CC){1|Br<1>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(O)	109.5755	0.308	2	109.5755	0.095	2	112.3457	14.916	8	112.3457	14.916	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO){1|C<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]CC){1|C<3>,1|O<1>,2|O<2>}	C(C[5]C[5,6a]C[5]C)(CH3)(O)	109.5190	0.000	1	109.5190	0.000	1	112.3457	14.916	8	112.3457	14.916	8	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:4:2:	C[5,6a]-3:C[5]-3:P-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:N-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(PIrCC)(CCN)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CP)	C(C[5]C[5,6a]C[5]P)(CH3)(NIr)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(PIrCC)(CCN){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]CP){1|C<3>,1|S<2>,3|H<1>}	C(C[5]C[5,6a]C[5]P)(CH3)(NIr)	119.6980	0.000	1	119.6980	0.000	1	119.6980	0.000	1	119.6980	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:3:4:	4:4:3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCC)	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)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCC){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)(CH3)(CHH)	111.7215	0.265	2	111.7215	0.070	2	111.7215	0.070	2	111.7215	0.070	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO)	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)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO){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)(OH)(O)	110.6038	3.143	4	110.6038	9.880	4	110.6038	9.880	4	110.0401	15.757	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]O)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO){1|O<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]O){1|Br<1>,1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	104.3720	0.000	1	104.3720	0.000	1	109.2887	30.968	3	110.0401	15.757	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	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])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){2|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){2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	115.3300	0.000	1	115.3300	0.000	1	109.2887	30.968	3	110.0401	15.757	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	108.1640	0.000	1	108.1640	0.000	1	109.2887	30.968	3	110.0401	15.757	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:2:4:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-2:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])2(CCo2C)(CSiC)	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[5])(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(CCo2C)(CSiC){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[5])(SiC3)	111.5410	2.810	2	111.5410	7.896	2	111.5410	7.896	2	111.5410	7.896	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	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])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){4|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){3|C<3>,6|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	104.4020	0.000	1	104.4020	0.000	1	104.4020	0.000	1	106.4730	8.578	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[3]-4:C-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[5,6]C[5,6]C[6])(C[3]C[3]2H)(CCH)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]N[5,6]C[3]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]N[5,6]C[3])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[3]C[3]2H)(CCH){4|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]N[5,6]C[3]C)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]N[5,6]C[3])(CCH)(H)	108.5440	0.000	1	108.5440	0.000	1	108.5440	0.000	1	106.4730	8.578	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(CCC)	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)(CN[6]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(CCC){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)(CN[6]C)(COO)	114.7065	6.492	2	114.7065	42.145	2	114.7065	42.145	2	114.7065	42.145	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:4:1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO)	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)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO){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)(CC3)(O)	111.6035	9.175	2	111.6035	84.175	2	112.0163	42.599	3	112.0163	42.599	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:3:4:3:	3:4:3:	4:4:1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO)	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)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO){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)(CC3)(O)	112.8420	0.000	1	112.8420	0.000	1	112.0163	42.599	3	112.0163	42.599	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:2:3:	3:3:4:	4:2:1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	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)	C(C[5]C[5,6a]O[5]C)(OH)(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>}	C(C[5]C[5,6a]O[5]C)(OH)(O)	109.8210	0.000	1	109.8210	0.000	1	108.8455	1.903	2	108.8455	1.903	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:2:3:	3:3:4:	4:2:1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	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)	C(C[5]C[5,6a]O[5]C)(OC)(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>}	C(C[5]C[5,6a]O[5]C)(OC)(O)	107.8700	0.000	1	107.8700	0.000	1	108.8455	1.903	2	108.8455	1.903	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[5,6a]-3:C[5]-4:C-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[6a]O[5]H)(COO)(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)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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]CH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(O)2	113.5690	0.000	1	113.5690	0.000	1	113.5690	0.000	1	113.5690	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(COO)(H)	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(COO)(H){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]C[5]CH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(OH)(O)	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]H)(COO)(H){1|H<1>,2|O<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|B<3>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	107.6510	0.000	1	107.6510	0.000	1	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]I)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H){1|I<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]I)(C[5]C[5]CH){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6a]C[5]H)(OH)(O)	113.2140	1.144	2	113.2140	1.309	2	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(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]CH){1|C<3>,1|O<2>,5|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	112.4210	0.000	1	112.4210	0.000	1	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(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)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(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]CH){1|C<3>,1|O<1>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(OH)(O)	113.6115	3.652	2	113.6115	13.339	2	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(COO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	110.1380	0.788	2	110.1380	0.620	2	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	109.4005	0.940	2	109.4005	0.883	2	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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]CH){1|Br<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	112.0065	0.326	2	113.3588	2.672	4	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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]CH){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	114.1660	0.000	1	113.3588	2.672	4	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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]CH){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	115.2560	0.000	1	113.3588	2.672	4	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(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]CH){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(OH)(O)	114.0810	0.000	1	114.0810	0.000	1	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(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]CH){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(OC)(O)	109.8470	0.000	1	109.8470	0.000	1	111.8852	5.866	16	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:O-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O)	C[5,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O){1|O<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]C[5]CO){1|H<1>,1|O<1>,3|C<3>,3|O<2>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	113.1690	0.000	1	113.1690	0.000	1	113.1690	0.000	1	112.0404	5.381	18	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]2)(C[5]C[6a]O[5]H)(CNO)(H)	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]O[5])(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]2)(C[5]C[6a]O[5]H)(CNO)(H){5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]O[5])(C[5]C[5]CH){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]H)(NCH)(O)	109.9200	0.000	1	109.9200	0.000	1	109.9200	0.000	1	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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[5,5]C[6a]H)(CCH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(CCH)(H){1|H<1>,1|N<3>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]CH){1|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CHH)(H)	115.8100	0.000	1	115.8100	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]CH)(CCH)(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)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(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]CH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(CCH)(H)	113.8650	0.000	1	113.8650	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]CH)(CCH)(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)(CC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(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]CH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	113.8690	0.000	1	113.8690	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]CH)(CCH)(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)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(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]CH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(CHH)(H)	114.0660	0.000	1	114.0660	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]HN)(CCH)(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)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCH)(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]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CHH)(H)	114.3810	0.000	1	114.3810	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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[6a]N[5]H)(CCH)(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)(CC[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CCH)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a]2)(H)	114.0890	0.000	1	114.0890	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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[6a]N[5]H)(CCH)(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)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CCH)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CHH)(H)	112.3710	0.000	1	112.3710	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]O[5]CC)(CCH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CCH)(H){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]CH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	108.7230	0.922	2	108.7230	0.850	2	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]O[5]CH)(CCH)(H)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[5,6a]H)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCH)(H){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]CH){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	112.0110	0.000	1	112.0110	0.000	1	112.7908	5.778	10	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]C[5,6]HH)(CC[6a]H)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(C[5]C[5]CH)	C(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]C[5,6]HH)(CC[6a]H)(H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(C[5]C[5]CH){1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	106.8680	0.000	1	106.8680	0.000	1	106.8680	0.000	1	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)(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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)(H){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]CH){3|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	110.1290	0.000	1	110.1290	0.000	1	112.0330	8.508	7	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)(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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)(H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CH){2|H<1>,2|O<2>,3|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	108.6200	0.000	1	108.6200	0.000	1	112.0330	8.508	7	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	116.3040	0.000	1	113.9913	4.702	4	112.0330	8.508	7	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	114.1925	1.142	2	113.9913	4.702	4	112.0330	8.508	7	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CH){3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	111.2760	0.000	1	113.9913	4.702	4	112.0330	8.508	7	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(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]C[5]CH){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	109.5170	0.000	1	109.5170	0.000	1	112.0330	8.508	7	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]HN)(CCH)(H)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]O[5])(C[5]C[5]CH)	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]HN)(CCH)(H){3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]O[5])(C[5]C[5]CH){1|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]H)(CC[6a]H)(H)	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5,6a]-3:P[5]-4:C-3:H-1:	C[5,6,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3: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)	C(C[5]C[5,6a]P[5]H)(C[6a]C[6a]2)(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>}	C(C[5]C[5,6a]P[5]H)(C[6a]C[6a]2)(O)	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	112.2319	7.331	21	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SiH)(CCO)(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)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SiH)(CCO)(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]CH){1|Br<1>,1|Si<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]H)(CH3)(O)	110.7590	0.000	1	110.7590	0.000	1	110.7590	0.000	1	110.7590	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:4:2:	4:2:1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(COO)(H)	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]CH)(O[6a]C[6a,6a])	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(COO)(H){2|C<3>,2|H<1>,3|C<4>}	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]CH)(O[6a]C[6a,6a]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	113.8678	1.196	4	113.8678	1.430	4	113.8678	1.430	4	113.8678	1.430	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:4:2:	4:3:1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H)	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]CH)(O[6a]C[6a,6a])	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H){2|C<3>,2|H<1>,3|C<4>}	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]CH)(O[6a]C[6a,6a]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	110.7395	1.301	4	110.7395	1.693	4	110.7395	1.693	4	110.7395	1.693	4	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]CH)(C[6a]C[6a]O)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,5|C<4>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]CH)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	112.5140	0.000	1	112.5140	0.000	1	114.7883	4.028	3	114.7883	4.028	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,6]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)(H){1|O<1>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,6]CH)(C[6a]C[6a]H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	115.9255	0.545	2	115.9255	0.297	2	114.7883	4.028	3	114.7883	4.028	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:1:	3:4:3:	4:3:1:	C[5,6a]-3:C[5,6]-4:C-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[5,6]C[5,6]2H)(CCH)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]H)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(CCH)(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]CH)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5,6]H)(CCH)(H)	115.3185	2.256	2	115.3185	5.091	2	115.3185	5.091	2	115.3185	5.091	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-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)(OC)(O)	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)(OC)(O)	112.3660	0.000	1	112.3660	0.000	1	112.3660	0.000	1	112.2851	4.710	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(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]C[5]CO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(OH)(O)	109.8100	0.000	1	109.8100	0.000	1	112.0794	6.786	5	112.2851	4.710	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6,6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6,6a]H)(C[5]C[5]CO){1|N<3>,1|O<1>,2|C<3>,2|O<2>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	110.7775	0.692	2	110.7775	0.479	2	112.0794	6.786	5	112.2851	4.710	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH){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|F<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	116.2840	0.000	1	116.2840	0.000	1	112.0794	6.786	5	112.2851	4.710	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH){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]CO){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	112.7480	0.000	1	112.7480	0.000	1	112.0794	6.786	5	112.2851	4.710	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC){1|O<1>,1|O<2>,2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]C[5]CO){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(OC)(O)	113.2330	0.000	1	113.2330	0.000	1	113.2330	0.000	1	112.2851	4.710	7	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-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]C[6a]N[5]C)(CCH)(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]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCH)(OH){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]CO){3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(CC[6a]H)(H)	108.2480	0.000	1	108.2480	0.000	1	108.2480	0.000	1	108.3570	0.024	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(NC[6a]H)(O)	108.4660	0.000	1	108.4660	0.000	1	108.4660	0.000	1	108.3570	0.024	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:2:	3:3:4:	4:4:3:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CO)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(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]C[5]CO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	112.6060	0.000	1	112.6060	0.000	1	112.6060	0.000	1	112.6060	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(COO)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[5])(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(COO)2{1|C<4>,3|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[5])(C[5]C[5]CC){4|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	113.2565	8.083	2	113.2565	65.334	2	113.2565	65.334	2	112.1436	10.740	10	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(COO)2	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(COO)2{1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	112.6165	0.022	2	112.6165	0.000	2	112.2130	3.578	7	112.1436	10.740	10	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO){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]C[5]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	110.7750	0.000	1	110.7750	0.000	1	112.2130	3.578	7	112.1436	10.740	10	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)2	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)2{1|H<1>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	112.3708	2.515	4	112.3708	6.324	4	112.2130	3.578	7	112.1436	10.740	10	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(COO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C)	C(C[5]C[5,6a]C[5]2)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(COO){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]2C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(OC)(O)	109.4320	0.000	1	109.4320	0.000	1	109.4320	0.000	1	112.1436	10.740	10	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)2	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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)2{1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	109.2985	8.152	2	109.2985	66.459	2	109.2985	66.459	2	109.2985	66.459	2	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO){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]C[5]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	110.9370	0.000	1	110.9370	0.000	1	110.9370	0.000	1	112.2796	2.373	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(CCC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C)	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(CCC){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]2C){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	111.1110	0.000	1	111.1110	0.000	1	112.6153	2.412	4	112.2796	2.373	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(C[5]N[5]O)(CCC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C)	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,1|N<2>,1|S<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	113.9430	0.351	2	113.1167	2.110	3	112.6153	2.412	4	112.2796	2.373	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:3:4:	4:3:3:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(C[5]N[5]O)(CCC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]2C)	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(C[5]N[5]O)(CCC){1|C<4>,1|N<3>,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]2C){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	111.4640	0.000	1	113.1167	2.110	3	112.6153	2.412	4	112.2796	2.373	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(COO)2	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(COO)2{2|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	112.3818	6.127	20	112.3818	37.544	20	112.3818	37.544	20	112.3260	32.427	24	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(COO)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[6a]C[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(COO){3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[5]C[6a]C[5]C)(C[6a]C[6a]H){4|H<1>,5|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	114.8110	0.000	1	114.8110	0.000	1	111.1553	11.285	3	112.3260	32.427	24	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(COO)	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])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(COO){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])(OC)(O)	109.3275	1.589	2	109.3275	2.525	2	111.1553	11.285	3	112.3260	32.427	24	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO)	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO){3|H<1>,3|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H){1|C<4>,1|F<1>,2|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	114.7220	0.000	1	114.7220	0.000	1	114.7220	0.000	1	112.3260	32.427	24	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]O)	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])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]O){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])(C[6a]C[6a]2)(O)	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:3:	3:4:3:	4:3:3:	C[5,6a]-3:C[6]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(C[5]N[5]O)(CCC)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5]C[6])(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(C[5]N[5]O)(CCC){1|S<2>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6]C)(C[6a]C[6a]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C[6])(CHH)(COO)	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:3:4:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:C-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3)	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)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3){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]CC){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	112.5820	0.000	1	112.5820	0.000	1	112.5820	0.000	1	112.5820	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO){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]CC){1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	112.4400	1.365	2	112.4400	1.862	2	110.8687	8.338	3	110.8687	8.338	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	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)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO){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]CC){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(OC)(O)	107.7260	0.000	1	107.7260	0.000	1	110.8687	8.338	3	110.8687	8.338	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C-4:C-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[5,5]HH)(CH3)(CCH)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCH){1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]CC){1|N<3>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5]C)(CHH)(H)	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:3:4:	4:4:3:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]CC)	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC){1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]CC){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:4:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:H-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C)(H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]C[5,6]C)(H)(O)	99.5900	0.000	1	99.5900	0.000	1	99.5900	0.000	1	99.5900	0.000	1	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	104.0172	1.842	4	104.0172	3.392	4	103.5848	3.479	5	103.5848	3.479	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	3:4:4:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5,6]CC)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	101.8550	0.000	1	101.8550	0.000	1	103.5848	3.479	5	103.5848	3.479	5	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	4:3:3:1:	3:4:3:	4:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5,6]C[5,6]2C[5])(C[5,6a]C[5,6a]C[6a])(COO)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,5,6]CH)(C[6a]C[6a]C)	C(C[5]C[5,5,6]C[5,6a]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5,6a]C[5,6a]C[6a])(COO)(H){3|C<3>,3|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,5,6]CH)(C[6a]C[6a]C){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5,6]C[5,6a]H)(OH)(O)	116.0750	0.000	1	116.0750	0.000	1	116.0750	0.000	1	116.6140	2.413	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	4:3:3:1:	3:4:3:	4:2:1:	C[5,6]-4:C[5,6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(COO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,6]CH)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5,6]CH)(C[6a]C[6a]H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	116.8835	2.095	2	116.8835	4.390	2	116.8835	4.390	2	116.6140	2.413	3	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	4:3:3:3:	3:4:3:	4:2:1:	C[3,5]-4:C[5,6a]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]C[6a]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]C[6a]C)(C[6a]C[6a]H){1|O<2>,3|H<1>,4|C<3>}	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	113.6380	0.000	1	113.6380	0.000	1	113.6380	0.000	1	111.9092	7.058	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5,5]-4:C[5,6a]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(COO)2	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)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(COO)2{1|C<4>,1|H<1>,4|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|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	111.7465	2.840	2	111.7465	8.068	2	111.7465	8.068	2	111.9092	7.058	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]C[6a]C)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){1|C<4>,3|H<1>,6|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[5]C[5,5]C[6a]C)(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	114.3900	0.000	1	114.3900	0.000	1	114.3900	0.000	1	111.9092	7.058	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5,6a]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5,6]-4:C[5,6a]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)2	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]CC)(C[6a]C[6a]H)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)2{1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]CC)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	109.9670	3.237	2	109.9670	10.479	2	109.9670	10.479	2	111.9092	7.058	6	111.7363	14.083	306	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[5a]-3:C[5]-3:C[5]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]O)2(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]O)2(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C){2|H<1>,2|O<1>,4|C<3>}	C(C[5]C[5a]C[5]2)(OC)(O)	113.9820	0.000	1	113.9820	0.000	1	113.9820	0.000	1	113.9820	0.000	1	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H)	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H){1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	110.6615	0.388	2	110.6615	0.151	2	110.6615	0.151	2	110.4738	0.446	5	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	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])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5a]C[5]N[5])(OC)(O)	110.0085	0.906	2	110.0085	0.820	2	110.3487	0.757	3	110.4738	0.446	5	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	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])(OC[6])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	111.0290	0.000	1	111.0290	0.000	1	110.3487	0.757	3	110.4738	0.446	5	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:3:3:	3:4:3:	4:3:1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H)	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H){3|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	108.6000	0.000	1	108.6000	0.000	1	108.6000	0.000	1	108.6000	0.000	1	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:3:3:	4:3:2:	4:3:2:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C-3:N-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(N[5]C[5]C)(CCN)	C[5a](C[5]C[5,6a]N[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(N[5]C[5]C)(CCN){1|O<1>,2|H<1>,4|C<3>}	C[5a](C[5]C[5,6a]N[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H)	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:4:3:3:	3:4:3:	4:3:1:	C[5a]-3:C[5,5]-4:N[5]-3:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5]-4:C[6a]-3:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]N[5]C)(C[5a]N[5a]H)	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]N[5]C)(C[5a]N[5a]H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	113.6720	0.000	2	113.6720	0.000	2	113.6720	0.000	2	113.6720	0.000	2	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	C[5]-4:O-1:O-1:	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]2C)	C(C[5]C[5a]C[5]2)(O)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]2C){1|N<4>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5a]C[5]2)(O)2	113.2995	2.061	2	113.2995	4.249	2	113.2995	4.249	2	113.2995	4.249	2	111.8819	4.105	14	111.8712	13.745	377
474	727	930	0:SP3_SP2_SP2	C[5]	C[5a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]2C)	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO){1|O<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]2C){1|N<4>,2|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5a]C[5]2)(OC)(O)	115.1430	0.000	1	115.1430	0.000	1	115.1430	0.000	1	115.1430	0.000	1	111.8819	4.105	14	111.8712	13.745	377