818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5,6]	S	4:3:1:	4:3:3:3:	3:	C[5,5,6]-4:N[5]-3:S-1:	C[5,6]-4:N[5,5]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(N[5]C[6a]B[5])(S)	C[5,5,6](C[5,6]C[6]S[5]H)(N[5,5]B[5]C[5])(C[5]N[5]S)(C[6]C[6]H)	S(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(N[5]C[6a]B[5])(S){1|S<2>,2|H<1>,7|C<3>}	C[5,5,6](C[5,6]C[6]S[5]H)(N[5,5]B[5]C[5])(C[5]N[5]S)(C[6]C[6]H){2|H<1>,5|C<3>}	S(C[5]C[5,5,6]N[5])	121.3335	0.088	2	121.3335	0.008	2	121.3335	0.008	2	121.3335	0.008	2	121.3335	0.008	2	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:3:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]H)(S)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]H)(S){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(C[5]N[5]S){3|H<1>,7|C<3>}	S(C[5]C[5,5]N[5])	127.3500	0.000	1	127.3500	0.000	1	127.3500	0.000	1	125.0975	10.148	2	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:3:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	S(C[5]C[5,5]N[5])	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	S(C[5]C[5,5]N[5])	122.8450	0.000	1	122.8450	0.000	1	122.8450	0.000	1	125.0975	10.148	2	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:3:4:3:	3:	C[5,5]-4:N[5]-3:S-1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|O<1>,4|C<3>,4|C<4>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S){1|O<1>,3|C<3>}	S(C[5]C[5,5]N[5])	126.3630	0.000	1	126.3630	0.000	1	125.3660	0.851	3	125.3660	0.851	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:3:4:3:	3:	C[5,5]-4:N[5]-3:S-1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|H<1>,1|N<2>,7|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S){7|C<3>}	S(C[5]C[5,5]N[5])	124.8675	0.459	2	124.8675	0.211	2	125.3660	0.851	3	125.3660	0.851	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:4:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5]H)(S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5]H)(S){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(C[5]N[5]S){1|Br<1>,1|H<1>,5|C<3>}	S(C[5]C[5,5]N[5])	123.3670	0.000	1	123.3670	0.000	1	124.0007	1.298	3	124.0007	1.298	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:4:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5]H)(S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5a]H)(C[5]N[5]O)(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5]H)(S){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5a]H)(C[5]N[5]O)(C[5]N[5]S){1|O<2>,2|H<1>,6|C<3>}	S(C[5]C[5,5]N[5])	123.3190	0.000	1	123.3190	0.000	1	124.0007	1.298	3	124.0007	1.298	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	3:4:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(S)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(S){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(C[5]N[5]S){1|C<4>,3|C<3>,3|H<1>}	S(C[5]C[5,5]N[5])	125.3160	0.000	1	125.3160	0.000	1	124.0007	1.298	3	124.0007	1.298	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	4:3:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(S)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]N)(C[5]N[5]S)(CNO)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(S){1|N<3>,2|C<3>,2|N<2>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]N)(C[5]N[5]S)(CNO){1|N<2>,1|S<1>,2|C<4>}	S(C[5]C[5,5]N[5])	125.4315	0.066	2	125.4315	0.004	2	125.4315	0.004	2	125.2000	0.163	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	4:3:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5]-4:C[5]-3:N[5]-3:N[5]-3:	C[5]-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](C[5]C[5]CH)(C[5]N[5]S)(N[5]C[5]C)2	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|H<1>,4|C<3>,4|C<4>}	C[5,5](C[5]C[5]CH)(C[5]N[5]S)(N[5]C[5]C)2{2|C<3>,4|H<1>}	S(C[5]C[5,5]N[5])	124.7370	0.000	1	124.7370	0.000	1	124.7370	0.000	1	125.2000	0.163	3	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	4:4:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5,5]H)(S)	C[5,5](C[5]C[5,5]C[5a]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]N[5]S)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5,5]H)(S){1|O<1>,3|H<1>,5|C<3>}	C[5,5](C[5]C[5,5]C[5a]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]N[5]S){1|H<1>,1|O<2>,5|C<3>}	S(C[5]C[5,5]N[5])	126.1730	0.000	1	126.1730	0.000	1	126.1730	0.000	1	127.0845	1.662	2	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,5]	S	4:3:1:	4:4:3:3:	3:	C[5,5]-4:N[5]-3:S-1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(S)	C[5,5](C[5]C[5]HH)2(C[5]N[5]S)(N[5]C[5]H)	S(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(S){1|S<1>,2|C<4>,5|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]S)(N[5]C[5]H){1|S<1>,5|H<1>}	S(C[5]C[5,5]N[5])	127.9960	0.000	1	127.9960	0.000	1	127.9960	0.000	1	127.0845	1.662	2	125.2357	2.328	13	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,6]	S	4:3:1:	3:4:4:3:	3:	C[5,6]-4:N[5]-3:S-1:	C[5,6a]-3:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(S)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]C[6a]H)(C[6]C[6a]S[6]H)(C[5]N[5]S)	S(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(S){1|S<2>,2|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]C[6a]H)(C[6]C[6a]S[6]H)(C[5]N[5]S){1|C<4>,1|H<1>,8|C<3>}	S(C[5]C[5,6]N[5])	125.7600	0.000	1	125.7600	0.000	1	125.7600	0.000	1	125.7600	0.000	1	126.1407	2.284	6	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,6]	S	4:3:1:	4:3:3:3:	3:	C[5,6]-4:N[5]-3:S-1:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5,5]H)(S)	C[5,6](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(C[6]N[6]O)2	S(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5,5]H)(S){1|H<1>,2|N<3>,2|O<1>,3|C<3>}	C[5,6](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(C[6]N[6]O)2{1|H<1>,2|C<4>,5|C<3>}	S(C[5]C[5,6]N[5])	123.3310	0.000	1	123.3310	0.000	1	123.3310	0.000	1	123.3310	0.000	1	126.1407	2.284	6	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,6]	S	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N[5]-3:S-1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]N)(N[5]C[5,5]H)(S)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]S)(NOO)	S(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]N)(N[5]C[5,5]H)(S){1|O<2>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]S)(NOO){1|H<1>,6|C<3>}	S(C[5]C[5,6]N[5])	126.5240	0.301	2	126.5240	0.091	2	126.5240	0.091	2	126.8573	0.379	3	126.1407	2.284	6	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,6]	S	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N[5]-3:S-1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(S)	C[5,6](C[6]C[6]HH)2(C[5]N[5]S)(N[5]C[5]H)	S(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(S){1|S<1>,2|C<4>,5|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]N[5]S)(N[5]C[5]H){1|C<4>,1|S<1>,5|H<1>}	S(C[5]C[5,6]N[5])	127.5240	0.000	1	127.5240	0.000	1	127.5240	0.000	1	126.8573	0.379	3	126.1407	2.284	6	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5,6]	S	4:3:1:	4:4:4:3:	3:	C[5,6]-4:N[5]-3:S-1:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(S)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]S)	S(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(S){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]S){1|C<3>,3|C<4>,4|H<1>}	S(C[5]C[5,6]N[5])	127.1810	0.000	1	127.1810	0.000	1	127.1810	0.000	1	127.1810	0.000	1	126.1407	2.284	6	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:1:1:	3:	C[5,6a]-3:C[5]-4:S-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(S)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]S)(H)2	S(C[5]C[5,6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(S){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]S)(H)2{2|C<3>}	S(C[5]C[5,6a]C[5])	125.4920	0.088	2	125.4920	0.008	2	125.4920	0.008	2	124.7570	2.354	5	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:1:1:	3:	N[5,6]-3:C[5]-4:S-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(S)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,6]S)(H)2	S(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(S){3|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]N[5,6]S)(H)2{3|C<4>}	S(C[5]N[5,6]C[5])	125.3920	0.119	2	125.3920	0.014	2	125.3920	0.014	2	124.7570	2.354	5	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:1:1:	3:	N[5]-3:C[5]-4:S-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(S)	C[5](C[5]C[5]HH)(C[5]N[5]S)(H)2	S(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(S){1|C<3>,1|N<2>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]S)(H)2{1|C<3>,2|H<1>}	S(C[5]C[5]N[5])	122.0170	0.000	1	122.0170	0.000	1	122.0170	0.000	1	124.7570	2.354	5	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:3:1:	3:	N[5]-3:C[5]-4:S-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(S)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)(CC[6a]O)(H)	S(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(S){1|H<1>,1|O<2>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)(CC[6a]O)(H){1|O<2>,4|C<3>}	S(C[5]C[5]N[5])	124.7900	0.000	1	124.7900	0.000	1	124.7900	0.000	1	125.7540	1.859	2	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:3:1:	3:	N[5]-3:C[5]-4:S-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]CH)(S)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(CC[6a]O)(H)	S(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]CH)(S){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(CC[6a]O)(H){1|H<1>,4|C<3>}	S(C[5]C[5]N[5])	126.7180	0.000	1	126.7180	0.000	1	126.7180	0.000	1	125.7540	1.859	2	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:3:3:	3:	N[5]-3:C[5]-4:S-1:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]CC)(S)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(COO)2	S(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]CC)(S){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(COO)2{1|H<1>,4|C<3>}	S(C[5]C[5]N[5])	126.6500	0.000	1	126.6500	0.000	1	126.6500	0.000	1	126.6500	0.000	1	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:4:1:	3:	N[5,6]-3:C[5]-4:S-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(S)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H)	S(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(S){3|H<1>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	S(C[5]N[5,6]C[5])	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	3:4:1:	4:3:4:4:	3:	C[5,6a]-3:C[5]-4:S-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(S)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]S)(CH3)2	S(C[5]C[5,6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(S){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]S)(CH3)2{2|C<3>}	S(C[5]C[5,6a]C[5])	124.0330	0.000	1	124.0330	0.000	1	124.0330	0.000	1	124.0330	0.000	1	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	3:3:4:4:	3:	C[5]-4:N[5]-3:S-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(S)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CCHH)(CH3)	S(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(S){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CCHH)(CH3){2|C<3>,2|H<1>}	S(C[5]C[5]N[5])	125.4960	0.000	1	125.4960	0.000	1	125.4960	0.000	1	126.7100	2.948	2	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	3:3:4:4:	3:	C[5]-4:N[5]-3:S-1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(S)	C[5](C[5]N[5]S)(N[5]C[5]H)(CCHH)2	S(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(S){1|H<1>,1|S<1>}	C[5](C[5]N[5]S)(N[5]C[5]H)(CCHH)2{1|H<1>,1|S<1>}	S(C[5]C[5]N[5])	127.9240	0.000	1	127.9240	0.000	1	127.9240	0.000	1	126.7100	2.948	2	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	3:4:3:1:	3:	C[5]-4:N[5]-3:S-1:	C[5,6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(S)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]S)(H)	S(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(S){1|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]N[5]S)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>,4|C<3>}	S(C[5]C[5]N[5])	126.1955	0.083	2	126.1955	0.007	2	126.1955	0.007	2	125.0470	3.961	3	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	3:4:3:1:	3:	C[5]-4:N[5]-3:S-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C[6])(S)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]S)(H)	S(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C[6])(S){1|C<2>,1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]S)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S(C[5]C[5]N[5])	122.7500	0.000	1	122.7500	0.000	1	122.7500	0.000	1	125.0470	3.961	3	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	4:3:2:2:	3:	C[5]-4:N[5]-3:S-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C[5]-3:	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(S)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(CN)2	S(C[5]C[5]N[5])	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(S){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(CN)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5]N[5])	123.8950	0.000	1	123.8950	0.000	1	123.8950	0.000	1	123.8950	0.000	1	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	4:3:3:1:	3:	C[5]-4:N[5]-3:S-1:	C[5]-4:C[5a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5a]C[5]H)(N[5]C[5,5]H)(S)	C[5](C[5]C[5,5]C[6a]H)(C[5a]C[5a]O[5a])(C[5]N[5]S)(H)	S(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]H)(N[5]C[5,5]H)(S){1|H<1>,1|O<2>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5a]C[5a]O[5a])(C[5]N[5]S)(H){1|H<1>,1|N<2>,1|N<3>,5|C<3>}	S(C[5]C[5]N[5])	125.3800	0.000	1	125.3800	0.000	1	125.3800	0.000	1	125.3800	0.000	1	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	4:3:4:1:	3:	C[5]-4:N[5]-3:S-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(S)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H)	S(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(S){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H){1|C<4>,2|H<1>}	S(C[5]C[5]N[5])	124.1320	0.000	1	124.1320	0.000	1	124.1320	0.000	1	124.1320	0.000	1	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:S-1:	C[3x5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[3x5,6]C[5]H)(N[5]C[5,5,6]C)(S)	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[3x5,6]C[5]H)(C[5]N[5]S)(H)	S(C[5]C[5]N[5])	C[5](C[5]C[3x5,6]C[5]H)(N[5]C[5,5,6]C)(S){1|C<3>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[3x5,6]C[5]H)(C[5]N[5]S)(H){1|C<3>,1|N<3>,1|S<1>,3|H<1>,8|C<4>}	S(C[5]C[5]N[5])	122.5180	0.000	1	122.5180	0.000	1	122.5180	0.000	1	123.5495	2.128	2	125.1082	2.411	20	125.1156	3.007	41
818	474	977	0:SP2_SP-NON_SP3	C[5]	C[5]	S	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:S-1:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]2H)(N[5]C[5]C)(S)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]S)(H)	S(C[5]C[5]N[5])	C[5](C[5]C[5]2H)(N[5]C[5]C)(S){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]S)(H){1|N<3>,1|S<1>,2|C<4>,4|H<1>}	S(C[5]C[5]N[5])	124.5810	0.000	1	124.5810	0.000	1	124.5810	0.000	1	123.5495	2.128	2	125.1082	2.411	20	125.1156	3.007	41
818	474	979	0:SP2_SP2_SP3	C[5]	C[5]	Si	3:4:3:	4:3:4:4:	3:1:1:	N[5]-3:C[5]-4:Si-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:I-1:I-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiII)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(I)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiII){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(I)2	135.6625	0.463	2	135.6625	0.215	2	135.6625	0.215	2	135.6625	0.215	2	128.6053	29.983	6	128.6053	29.983	6
818	474	979	0:SP2_SP2_SP3	C[5]	C[5]	Si	3:4:3:	4:3:4:4:	3:3:1:	N[5]-3:C[5]-4:Si-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:Si-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiSiH)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(SiC[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiSiH){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(SiC[5]H)(H)	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	128.6053	29.983	6	128.6053	29.983	6
818	474	979	0:SP2_SP2_SP3	C[5]	C[5]	Si	3:4:3:	4:3:4:4:	3:3:4:	N[5]-3:C[5]-4:Si-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:Si-3:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiSiC)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(SiC[5]C)(CH3)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiSiC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(SiC[5]C)(CH3)	124.8485	0.046	2	124.8485	0.002	2	124.8485	0.002	2	124.8485	0.002	2	128.6053	29.983	6	128.6053	29.983	6
818	474	979	0:SP2_SP2_SP3	C[5]	C[5]	Si	3:4:3:	4:3:4:4:	3:4:4:	N[5]-3:C[5]-4:Si-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCC)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(CH3)2	125.5050	0.000	1	125.5050	0.000	1	125.5050	0.000	1	125.5050	0.000	1	128.6053	29.983	6	128.6053	29.983	6
818	474	983	0:SP2_SP1_SP3	C[5,6]	C[5,5,6,6]	C	4:3:2:	4:3:4:3:	3:1:	C[5,5,6,6]-4:C[5,6]-3:C-2:	C[5,6,6]-4:C[6,6a]-3:C[5,5]-4:C[5,6]-3:	C[5,6]-3:N-1:	C[5,6](C[5,5,6,6]C[5,6,6]C[6,6a]C[5,5])(C[5,6]C[5,5,6]N)(CN)	C[5,5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)	C(C[5,6]C[5,5,6,6]C[5,6])(N)	C[5,6](C[5,5,6,6]C[5,6,6]C[6,6a]C[5,5])(C[5,6]C[5,5,6]N)(CN){2|C<4>,3|C<3>,3|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C(C[5,6]C[5,5,6,6]C[5,6])(N)	125.5560	0.000	1	125.5560	0.000	1	125.5560	0.000	1	125.5560	0.000	1	125.5560	0.000	1	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5,6]	C[5,5,6]	C	4:3:2:	2:3:3:1:	3:2:	C[5,5,6]-4:C[5,6]-3:C-2:	O[5,5]-2:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:C-2:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CC)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CC){1|C<3>,2|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|C<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	128.3155	0.283	4	128.3155	0.080	4	128.3155	0.080	4	128.3155	0.080	4	126.8933	5.419	6	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5,6]	C[5,5,6]	C	4:3:2:	4:4:3:3:	3:2:	C[5,5,6]-4:C[5,6]-3:C-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6]-3:C-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]C[6a])(CC)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]C[6a])(CC){1|C<4>,4|H<1>,5|C<3>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	122.9130	0.000	1	122.9130	0.000	1	122.9130	0.000	1	122.9130	0.000	1	126.8933	5.419	6	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5,6]	C[5,5,6]	C	4:4:2:	4:4:3:4:	3:3:	C[5,5,6]-4:C[5,6]-4:C-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:C-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(CHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC){3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CHS)	125.1850	0.000	1	125.1850	0.000	1	125.1850	0.000	1	125.1850	0.000	1	126.8933	5.419	6	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5,6]	C[5,6]	C	4:4:2:	4:3:1:1:	3:3:	C[5,5,6]-4:C[5,6]-4:C-2:	C[5,5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-3:C-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(H)2	C(C[5,6]C[5,5,6]C[5,6])(CHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(CHS)	128.0500	0.000	1	128.0500	0.000	1	128.0500	0.000	1	128.0500	0.000	1	128.0500	0.000	1	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[3x5]	C	4:3:2:	4:3:3:3:	3:1:	C[3x5]-4:C[5]-3:C-2:	C[3x5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]O[5]N)(CN)	C[3x5](C[3x5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(C[5]C[5]C)2	C(C[5]C[3x5]C[5])(N)	C[5](C[3x5]C[3x5]C[5]2)(C[5]O[5]N)(CN){1|N<3>,1|O<1>,4|C<3>}	C[3x5](C[3x5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(C[5]C[5]C)2{1|C<4>,1|N<3>,3|C<3>}	C(C[5]C[3x5]C[5])(N)	128.1330	0.750	2	128.1330	0.562	2	128.1330	0.562	2	128.1330	0.562	2	128.1330	0.562	2	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5,6]	C	4:3:2:	4:3:4:3:	3:1:	C[5,5,6]-4:C[5]-3:C-2:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]O[5]N)(CN)	C[5,5,6](C[5,5]C[6a]C[5]O[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]C)	C(C[5]C[5,5,6]C[5])(N)	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]O[5]N)(CN){1|H<1>,3|C<3>,3|C<4>}	C[5,5,6](C[5,5]C[6a]C[5]O[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]C){1|N<2>,1|N<3>,1|O<2>,4|C<3>,6|H<1>}	C(C[5]C[5,5,6]C[5])(N)	122.1780	0.000	1	122.1780	0.000	1	122.1780	0.000	1	122.1780	0.000	1	123.0255	1.437	2	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5,6]	C	4:3:2:	4:4:3:2:	3:1:	C[5,5,6]-4:C[5]-3:C-2:	C[5,5,6]-4:C[5,6]-4:C[5]-3:C-2:	C[5]-3:N-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6]H)(CN)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5]C)(CN)	C(C[5]C[5,5,6]C[5])(N)	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6]H)(CN){3|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5]C)(CN){2|H<1>,4|C<3>}	C(C[5]C[5,5,6]C[5])(N)	123.8730	0.000	1	123.8730	0.000	1	123.8730	0.000	1	123.8730	0.000	1	123.0255	1.437	2	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:2:2:	3:3:3:3:	3:1:	C[5,5]-4:N[5]-2:C-2:	C[5,6a]-3:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5])(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]N[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5])(CN){1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[5]N[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,5]N[5])(N)	124.5290	0.000	1	124.5290	0.000	1	124.5290	0.000	1	124.5290	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:2:2:	4:4:3:2:	3:1:	C[5,5]-4:O[5]-2:C-2:	C[5,6]-4:C[5,5]-4:C[5]-3:O-2:	C[5]-3:H-1:	C[5](C[5,5]C[5,5]C[5,6]O)(O[5]C[5])(CH)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]O[5]C)(OH)	C(C[5]C[5,5]O[5])(H)	C[5](C[5,5]C[5,5]C[5,6]O)(O[5]C[5])(CH){3|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]O[5]C)(OH){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,5]O[5])(H)	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:2:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5]-3:O[5]-2:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]N)(CN)	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]C)2	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]N)(CN){1|O<1>,4|C<3>}	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]C)2{1|N<3>,3|C<3>}	C(C[5]C[5,5]C[5])(N)	118.3190	0.000	1	118.3190	0.000	1	118.3190	0.000	1	118.3190	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:1:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[3x5]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]H)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]H)(CN){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2C)(C[5]C[5]C)(H){4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(N)	121.9740	0.000	1	121.9740	0.000	1	121.9740	0.000	1	121.9740	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)(CN){1|N<3>,1|O<1>,2|C<2>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,2|C<2>,2|H<1>,2|N<3>,4|C<3>}	C(C[5]C[5,5]C[5])(N)	123.0940	0.000	1	123.0940	0.000	1	123.0695	0.001	2	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]N)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]N)(CN){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C(C[5]C[5,5]C[5])(N)	123.0450	0.000	1	123.0450	0.000	1	123.0695	0.001	2	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]N)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]N)(CN){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C(C[5]C[5,5]C[5])(N)	122.9895	0.508	2	122.9895	0.258	2	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(N)	120.8660	0.000	1	120.8660	0.000	1	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(N)	120.5800	0.000	1	120.5800	0.000	1	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5])(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5])(CN){1|N<3>,1|O<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(C[5]C[5]C)(C[5]N[5]O){2|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(N)	120.8800	1.328	2	120.8800	1.763	2	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]N)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]N)(CN){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<2>,1|S<4>,2|C<3>}	C(C[5]C[5,5]C[5])(N)	124.6640	0.000	1	123.9460	1.031	2	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]N)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]N)(CN){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|S<4>,2|C<3>}	C(C[5]C[5,5]C[5])(N)	123.2280	0.000	1	123.9460	1.031	2	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]H)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]H)(CN){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(N)	122.3490	0.000	1	122.3490	0.000	1	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]N)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]N)(CN){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(C[5]C[5]C)(C[5]N[5]O){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(N)	123.1005	1.238	4	123.1005	1.532	4	122.4483	2.112	13	122.5311	1.858	15	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	3:4:3:4:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]O)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]C)(CC3)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]O)(CN){1|H<1>,1|N<3>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]C)(CC3){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5,5]C[5])(N)	127.2160	0.000	1	127.2160	0.000	1	127.2160	0.000	1	127.2160	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	4:3:2:4:	3:2:	C[5,5]-4:C[5]-3:C-2:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5]-3:C-2:	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CC)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(O[5]C[5])(CCHO)	C(C[5]C[5,5]C[5])(CC[5])	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CC){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(O[5]C[5])(CCHO){2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5])(CC[5])	118.7950	0.000	1	118.7950	0.000	1	118.7950	0.000	1	118.7950	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	4:3:3:1:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CN)	C[5,5](C[5,5]C[6a]O[5]2)(C[5]C[5]C)2(H)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CN){1|O<2>,3|C<3>}	C[5,5](C[5,5]C[6a]O[5]2)(C[5]C[5]C)2(H){1|N<3>,3|C<3>}	C(C[5]C[5,5]C[5])(N)	127.6670	0.365	2	127.6670	0.133	2	127.6670	0.133	2	127.6670	0.133	2	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	4:3:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[4,5,5]-4:C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[4,5,5]C[6a]C[5])(C[5]C[4,5]C[6a])(CN)	C[5,5](C[4,5,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]H)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[4,5,5]C[6a]C[5])(C[5]C[4,5]C[6a])(CN){1|C<2>,1|C<4>,1|H<1>,7|C<3>}	C[5,5](C[4,5,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]H){3|C<2>,3|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(N)	120.4410	0.000	1	120.4410	0.000	1	120.4410	0.000	1	123.0193	5.040	3	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	4:3:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,5]-4:C[5,6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]O[5])(CN)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]O[5])(CN){1|N<3>,1|O<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(C[5]C[5,5]C[5])(N)	124.0760	0.000	1	124.0760	0.000	1	124.3085	0.108	2	123.0193	5.040	3	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:3:2:	4:3:3:3:	3:1:	C[5,5]-4:C[5]-3:C-2:	C[5,5]-4:C[5,6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]N)(CN)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]N)(CN){1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[5]C[5,5]C[5])(N)	124.5410	0.000	1	124.5410	0.000	1	124.3085	0.108	2	123.0193	5.040	3	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,5]	C	4:4:2:	3:4:3:3:	3:3:	C[5,5]-4:C[5]-4:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(CHH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CC){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(CHH)	122.4420	0.000	1	122.4420	0.000	1	122.4420	0.000	1	122.4420	0.000	1	123.1003	6.525	27	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,6]	C	4:3:2:	3:3:3:3:	3:1:	C[5,6]-4:C[5]-3:C-2:	C[5,6]-3:C[6,6a]-3:C[5]-3:C[6]-3:	C[5]-3:N-1:	C[5](C[5,6]C[6,6a]C[5,6]C[6])(C[5]C[5,6]N[6])(CN)	C[5,6](C[5,6]C[6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(C[6]C[6]O)	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6]C[6])(C[5]C[5,6]N[6])(CN){1|O<1>,3|C<3>,4|C<4>}	C[5,6](C[5,6]C[6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(C[6]C[6]O){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5])(N)	121.2090	0.000	1	121.2090	0.000	1	121.2090	0.000	1	121.2090	0.000	1	125.4939	9.380	9	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,6]	C	4:3:2:	3:4:3:1:	3:1:	C[5,6]-4:C[5]-3:C-2:	C[6,6a]-3:C[5,6]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]C)(CN)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]O[5]N)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]C)(CN){1|C<4>,1|N<2>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]O[5]N)(C[5]C[5]C)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(N)	121.3220	0.000	1	121.3220	0.000	1	121.3220	0.000	1	121.3220	0.000	1	125.4939	9.380	9	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,6]	C	4:3:2:	4:3:3:1:	3:1:	C[5,6]-4:C[5]-3:C-2:	C[5,6]-4:C[6]-3:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]H)(CN)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[5]C[6])(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]H)(CN){1|C<4>,3|C<3>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[5]C[6])(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|S<2>}	C(C[5]C[5,6]C[5])(N)	124.0570	0.000	1	124.0570	0.000	1	124.0570	0.000	1	124.0570	0.000	1	125.4939	9.380	9	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,6]	C	4:3:2:	4:4:3:1:	3:1:	C[5,6]-4:C[5]-3:C-2:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5])(CN)	C[5,6](C[5,6]C[5a,6]O[5]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5])(CN){1|H<1>,1|O<2>,5|C<3>}	C[5,6](C[5,6]C[5a,6]O[5]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(H){5|C<3>}	C(C[5]C[5,6]C[5])(N)	125.4680	0.000	1	125.4680	0.000	1	125.4680	0.000	1	125.4680	0.000	1	125.4939	9.380	9	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,6]	C	4:3:2:	4:4:4:3:	3:2:	C[5,6]-4:N[5]-3:C-2:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C-2:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]C)	C(C[5]C[5,6]N[5])(CC[6a])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC){2|C<3>,5|C<4>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]C){1|C<3>,3|H<1>,4|C<4>}	C(C[5]C[5,6]N[5])(CC[6a])	128.3795	0.650	4	128.3795	0.422	4	128.3795	0.422	4	128.3795	0.422	4	125.4939	9.380	9	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5,6]	C	4:4:2:	4:4:3:4:	3:3:	C[5,6]-4:C[5]-4:C-2:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(CHH)	123.8710	0.000	1	123.8710	0.000	1	123.8710	0.000	1	123.8710	0.000	1	125.4939	9.380	9	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	3:2:4:4:	3:2:	C[5]-3:C[5]-4:C-2:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-2:	C[5](C[5]C[6a]B[5])(C[5]O[5]CC)(CC)	C[5](C[5]C[5]C)(O[5]B[5])(CH3)2	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]B[5])(C[5]O[5]CC)(CC){1|O<2>,2|C<3>}	C[5](C[5]C[5]C)(O[5]B[5])(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]2)(CC[6a])	117.8750	0.000	1	117.8750	0.000	1	117.8750	0.000	1	117.8750	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	4:3:1:1:	3:1:	C[5]-3:C[5]-4:C-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CN)	C[5](C[5]O[5]CO)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CN){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5]O[5]CO)(C[5]C[5]C)(H)2{1|C<3>}	C(C[5]C[5]2)(N)	124.8280	0.000	1	124.8280	0.000	1	124.8280	0.000	1	124.8280	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	4:3:4:1:	3:3:	C[5,6a]-3:C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(CCCO)(H)	C(C[5]C[5,6a]C[5])(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(CCCO)(H){2|C<3>}	C(C[5]C[5,6a]C[5])(CCC)	126.8090	0.000	1	126.8090	0.000	1	126.8090	0.000	1	126.8090	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	4:3:4:4:	3:2:	N[5]-3:C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC)	125.4290	1.039	3	125.4290	1.080	3	124.8281	1.856	7	124.5765	2.098	8	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	4:3:4:4:	3:2:	N[5]-3:C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(CC[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[5])	123.9100	1.493	3	123.9100	2.229	3	124.8281	1.856	7	124.5765	2.098	8	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	4:3:4:4:	3:2:	N[5]-3:C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(CC[6a])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a])	125.7800	0.000	1	125.7800	0.000	1	124.8281	1.856	7	124.5765	2.098	8	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	3:4:2:	4:3:4:4:	3:2:	N[5]-3:C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:P-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CP)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(PP[4])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CP){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(PP[4])	122.8150	0.000	1	122.8150	0.000	1	122.8150	0.000	1	124.5765	2.098	8	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:2:2:	4:3:1:1:	3:1:	C[5]-4:N[5]-2:C-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-1:	C[5](C[5]C[5]HH)(N[5]N[5])(CN)	C[5](C[5]N[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(N)	C[5](C[5]C[5]HH)(N[5]N[5])(CN){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5])(N)	125.6100	0.000	1	125.6100	0.000	1	125.6100	0.000	1	125.6100	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:2:2:	4:3:1:1:	3:4:	C[5]-4:O[5]-2:C-2:	C[5]-4:C[5]-3:C-1:C-1:	C[5]-3:C-4:	C[5](C[5]C[5]CC)(O[5]C[5])(CC)	C[5](C[5]C[5]CH)(C[5]O[5]C)(C)2	C(C[5]C[5]O[5])(CC[6a]HH)	C[5](C[5]C[5]CC)(O[5]C[5])(CC){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]C)(C)2{1|O<1>}	C(C[5]C[5]O[5])(CC[6a]HH)	121.2500	0.000	1	121.2500	0.000	1	121.2500	0.000	1	121.2500	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:2:2:1:	3:3:	C[5]-4:C[5]-3:C-2:	C[5]-3:O[5]-2:S-2:H-1:	C[6a]-3:C[5]-3:	C[5](C[5]O[5]HS)(C[5]C[5]H)(CC[6a])	C[5](C[5]C[5]C)(O[5]C[5])(SC[6])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]O[5]HS)(C[5]C[5]H)(CC[6a]){1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(SC[6])(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)	121.2280	0.000	1	121.2280	0.000	1	121.2280	0.000	1	121.2280	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:1:1:	3:2:	C[5]-4:C[5]-3:C-2:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-2:	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CC)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{3|H<1>}	C(C[5]C[5]2)(CC)	120.4570	0.000	1	120.4570	0.000	1	120.4570	0.000	1	120.4570	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:2:2:	3:1:	C[5]-4:C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:C-2:	C[5]-3:N-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CN)	C[5](C[5]C[5]C)2(CN)2	C(C[5]C[5]2)(N)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CN){1|C<2>,1|C<3>}	C[5](C[5]C[5]C)2(CN)2{2|C<3>}	C(C[5]C[5]2)(N)	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	N[3,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]N)(CN)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]N)(CN){1|C<2>,1|C<4>,2|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<2>,1|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5]2)(N)	124.6690	0.000	1	124.6690	0.000	1	124.6690	0.000	1	124.3680	0.181	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]N)(CN)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]N)(CN){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C(C[5]C[5]2)(N)	124.0670	0.000	1	124.0670	0.000	1	124.0670	0.000	1	124.3680	0.181	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:3:2:	3:1:	C[5]-4:C[5]-3:C-2:	C[5,6]-3:C[6a]-3:C[5]-3:C-2:	C[5]-3:N-1:	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]N[6])(CN)	C[5](C[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]C)(CN)	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]N[6])(CN){3|C<3>,3|C<4>}	C[5](C[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]C)(CN){1|C<2>,1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C(C[5]C[5]2)(N)	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:3:4:	3:1:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C[5]-3:C[5]-3:C-4:	C[5]-3:N-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]S)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]N)(CH3)	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]S)(CN){1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]N)(CH3){1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(N)	122.6012	2.174	4	122.6012	4.726	4	122.6012	4.726	4	122.6012	4.726	4	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:4:4:	3:2:	C[5]-4:C[5]-3:C-2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C-2:	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	C(C[5]C[5]2)(CC[6a])	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC){1|O<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(CC[6a])	119.7370	0.000	1	119.7370	0.000	1	119.8305	0.017	2	119.8305	0.017	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:3:4:4:	3:2:	C[5]-4:C[5]-3:C-2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C-2:	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	C(C[5]C[5]2)(CH)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC){1|O<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(CH)	119.9240	0.000	1	119.9240	0.000	1	119.8305	0.017	2	119.8305	0.017	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:2:1:	3:2:	C[5]-4:C[5]-3:C-2:	C[5]-3:C-4:O[5]-2:H-1:	C[5]-3:C-2:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H)	C(C[5]C[5]2)(CC[6a])	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC){1|O<1>}	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,1|O<1>}	C(C[5]C[5]2)(CC[6a])	121.8870	0.000	1	121.8870	0.000	1	121.8870	0.000	1	121.8870	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[5a]C[5]H)(C[5]S[5]N)(CN)	C[5](C[5a]C[5a]S[5a])(C[5]S[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[5a]C[5]H)(C[5]S[5]N)(CN){1|H<1>,1|S<2>,2|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]S[5]CH)(C[5]C[5]C)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]2)(N)	122.0580	0.000	1	122.0580	0.000	1	122.0580	0.000	1	122.7189	0.809	19	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CN){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|N<3>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(N)	123.0983	1.003	3	123.0983	1.007	3	122.7556	0.829	18	122.7189	0.809	19	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5a]O[5])(CN)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5a]O[5])(CN){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2)(N)	123.6522	0.620	5	123.6522	0.385	5	122.7556	0.829	18	122.7189	0.809	19	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CN)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CN){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2)(N)	122.6240	0.413	2	122.6240	0.171	2	122.7556	0.829	18	122.7189	0.809	19	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CN)	C[5](C[6a]C[6a]2)(C[5]S[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CN){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]CH)(C[5]C[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(N)	122.0996	0.601	8	122.0996	0.361	8	122.7556	0.829	18	122.7189	0.809	19	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:2:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC){1|O<2>,2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]C[5]C)(H){3|H<1>,4|C<3>}	C(C[5]C[5]2)(CC[6a])	120.0110	0.000	1	120.0110	0.000	1	120.0110	0.000	1	120.0110	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2)(N)	121.1580	0.000	1	121.1580	0.000	1	122.4010	4.535	3	122.4010	4.535	3	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(CN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]N[5]H)(CN){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2)(N)	124.8600	0.000	1	124.8600	0.000	1	122.4010	4.535	3	122.4010	4.535	3	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-1:	C[5](C[5]C[5]HH)(C[5]S[5]N)(CN)	C[5](C[5]S[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]S[5]N)(CN){2|H<1>}	C[5](C[5]S[5]HH)(C[5]C[5]C)(H)2{1|N<3>}	C(C[5]C[5]2)(N)	121.1850	0.000	1	121.1850	0.000	1	122.4010	4.535	3	122.4010	4.535	3	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]N)(CN)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]N)(CN){4|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|Br<1>,1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[5]C[5]2)(N)	124.8570	0.000	1	124.8570	0.000	1	124.8570	0.000	1	124.7740	0.014	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:3:1:	3:1:	C[5]-4:C[5]-3:C-2:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]N)(CN)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]N)(CN){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C(C[5]C[5]2)(N)	124.6910	0.000	1	124.6910	0.000	1	124.6910	0.000	1	124.7740	0.014	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:3:1:	3:2:	C[5]-4:C[5]-3:C-2:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC)	C[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC){2|H<1>,6|C<3>}	C[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	C(C[5]C[5]2)(CC[6a])	118.9680	3.113	2	118.9680	9.689	2	118.9680	9.689	2	118.9680	9.689	2	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:3:2:	4:3:3:2:	3:2:	C[5]-4:C[5]-3:C-2:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-3:C-2:	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(OH)	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(OH){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2)(CC)	120.7340	0.000	1	120.7340	0.000	1	120.7340	0.000	1	120.7340	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:4:2:	3:3:1:1:	3:3:	C[5]-4:C[5]-4:C-2:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CCC)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(CCC)	125.8640	0.000	1	125.8640	0.000	1	125.8640	0.000	1	125.8640	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:4:2:	3:4:1:1:	3:3:	C[5,5]-4:C[5]-4:C-2:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:C-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CC)	C[5](C[5]C[5,5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5,5]C[5])(CHH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CC){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5]C[5,5]C)(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(CHH)	127.4490	0.000	1	127.4490	0.000	1	127.4490	0.000	1	127.4490	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:4:2:	4:3:1:1:	3:3:	C[5,6]-4:C[5]-4:C-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(CHH)	127.3120	0.000	1	127.3120	0.000	1	127.3120	0.000	1	127.3120	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	983	0:SP2_SP1_SP3	C[5]	C[5]	C	4:4:2:	4:3:4:1:	3:3:	C[5]-4:C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HO)(H)	C(C[5]C[5]2)(CCC)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HO)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CCC)	126.4430	0.000	1	126.4430	0.000	1	126.4430	0.000	1	126.4430	0.000	1	122.8935	5.529	58	123.5685	7.497	106
818	474	984	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Ga	4:3:4:	4:4:4:3:	3:1:1:1:	C[5,6]-4:N[5]-3:Ga-4:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:Cl-1:Cl-1:Cl-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(GaCl3)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]Ga)	Ga(C[5]C[5,6]N[5])(Cl)3	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(GaCl3){2|C<3>,5|C<4>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]Ga){1|C<3>,3|H<1>,4|C<4>}	Ga(C[5]C[5,6]N[5])(Cl)3	128.2240	0.000	1	128.2240	0.000	1	125.5565	14.231	2	125.5565	14.231	2	125.5565	14.231	2	125.0085	11.238	4
818	474	984	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Ga	4:3:4:	4:4:4:3:	3:1:1:1:	C[5,6]-4:N[5]-3:Ga-4:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:Cl-1:Cl-1:Cl-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(GaCl3)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]Ga)	Ga(C[5]C[5,6]N[5])(Cl)3	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(GaCl3){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]Ga){1|C<3>,3|C<4>,4|H<1>}	Ga(C[5]C[5,6]N[5])(Cl)3	122.8890	0.000	1	122.8890	0.000	1	125.5565	14.231	2	125.5565	14.231	2	125.5565	14.231	2	125.0085	11.238	4
818	474	984	0:SP2_SP-NON_SP3	C[5]	C[5]	Ga	3:4:4:	4:3:4:4:	3:1:1:1:	N[5]-3:C[5]-4:Ga-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:Cl-1:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaCl3)	C[5](C[5]C[5]HH)(C[5]N[5]Ga)(CH3)2	Ga(C[5]C[5]N[5])(Cl)3	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaCl3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Ga)(CH3)2{1|C<3>,2|C<4>}	Ga(C[5]C[5]N[5])(Cl)3	121.4370	0.000	1	121.4370	0.000	1	121.4370	0.000	1	124.4605	18.283	2	124.4605	18.283	2	125.0085	11.238	4
818	474	984	0:SP2_SP-NON_SP3	C[5]	C[5]	Ga	3:4:4:	4:3:4:4:	3:1:1:1:	N[5]-3:C[5]-4:Ga-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:Cl-1:Cl-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaCl2H)	C[5](C[5]C[5]HH)(C[5]N[5]Ga)(CH3)2	Ga(C[5]C[5]N[5])(Cl)2(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaCl2H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Ga)(CH3)2{1|C<3>,2|C<4>}	Ga(C[5]C[5]N[5])(Cl)2(H)	127.4840	0.000	1	127.4840	0.000	1	127.4840	0.000	1	124.4605	18.283	2	124.4605	18.283	2	125.0085	11.238	4
818	474	990	0:SP2_SP2_SP3	C[5]	C[5,6]	As	4:3:2:	4:4:4:3:	3:3:	C[5,6]-4:N[5]-3:As-2:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(AsC)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]As)	As(C[5]C[5,6]N[5])(CC[6a]C[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(AsC){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]As){1|C<3>,3|C<4>,4|H<1>}	As(C[5]C[5,6]N[5])(CC[6a]C[5])	135.2140	1.447	2	135.2140	2.093	2	135.2140	2.093	2	135.2140	2.093	2	135.2140	2.093	2	133.7180	4.371	5
818	474	990	0:SP2_SP2_SP3	C[5]	C[5]	As	3:4:2:	4:3:4:4:	3:3:	N[5]-3:C[5]-4:As-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(AsC)	C[5](C[5]C[5]HH)(C[5]N[5]As)(CH3)2	As(C[5]C[5]N[5])(CC[6a]C[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(AsC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]As)(CH3)2{1|C<3>,2|C<4>}	As(C[5]C[5]N[5])(CC[6a]C[5])	132.7207	1.991	3	132.7207	3.965	3	132.7207	3.965	3	132.7207	3.965	3	132.7207	3.965	3	133.7180	4.371	5
818	474	992	0:SP2_SP3_SP3	C[5,6]	C[5,5,6]	P	4:3:4:	4:4:3:1:	3:3:3:4:	C[5,5,6]-4:C[5,6]-3:P-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:C[6a]-3:C-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(PC[6a]2C)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(H)	P(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)2(CCHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(PC[6a]2C){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(H){4|H<1>}	P(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)2(CCHH)	129.3440	0.000	1	129.3440	0.000	1	129.3440	0.000	1	129.3440	0.000	1	127.3575	7.892	2	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5,6]	C[5,5,6]	P	4:3:4:	4:4:3:4:	3:3:3:4:	C[5,5,6]-4:C[5,6]-3:P-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:C[6a]-3:C[6a]-3:B-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]H)(PC[6a]2B)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3)	P(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)2(BH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]H)(PC[6a]2B){3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3){4|H<1>}	P(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)2(BH3)	125.3710	0.000	1	125.3710	0.000	1	125.3710	0.000	1	125.3710	0.000	1	127.3575	7.892	2	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	3:4:4:	4:3:1:1:	3:3:3:1:	C[5]-3:C[5]-4:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(PC[6a]2O)	C[5](C[5]O[5]CH)(C[5]C[5]P)(H)2	P(C[6a]C[6a]2)2(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(PC[6a]2O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]O[5]CH)(C[5]C[5]P)(H)2{1|C<3>}	P(C[6a]C[6a]2)2(C[5]C[5]2)(O)	120.5635	0.466	2	120.5635	0.217	2	120.5635	0.217	2	120.5635	0.217	2	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	3:4:4:	4:3:4:4:	3:2:1:1:	N[5]-3:C[5]-4:P-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PO3)	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2	P(C[5]C[5]N[5])(OC)(O)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PO3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2{1|C<3>,2|C<4>}	P(C[5]C[5]N[5])(OC)(O)2	123.4905	1.098	2	123.4905	1.206	2	123.4905	1.206	2	123.4905	1.206	2	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	3:4:4:	4:3:4:4:	3:2:2:1:	N[5]-3:C[5]-4:P-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PO3)	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2	P(C[5]C[5]N[5])(OC)2(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PO3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2{1|C<3>,2|C<4>}	P(C[5]C[5]N[5])(OC)2(O)	123.0470	0.000	1	123.0470	0.000	1	123.0470	0.000	1	123.0470	0.000	1	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	3:4:4:	4:3:4:4:	3:3:3:1:	N[5]-3:C[5]-4:P-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[6a]-3:C[6a]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PC[6a]2O)	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2	P(C[5]C[5]N[5])(C[6a]C[6a]2)2(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PC[6a]2O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2{1|C<3>,2|C<4>}	P(C[5]C[5]N[5])(C[6a]C[6a]2)2(O)	123.0450	7.072	3	123.0450	50.011	3	123.0450	50.011	3	123.0450	50.011	3	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:2:4:	4:3:3:1:	3:2:2:1:	C[5]-4:N[5]-2:P-4:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]N[5])(PO3)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]P)(COO)(H)	P(C[5]C[5]N[5])(OC)2(O)	C[5](C[5]C[5,5]CH)(N[5]N[5])(PO3){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]P)(COO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	P(C[5]C[5]N[5])(OC)2(O)	128.5550	0.000	1	128.5550	0.000	1	128.5550	0.000	1	125.5668	4.123	5	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:2:4:	4:3:3:1:	3:2:2:1:	C[5]-4:N[5]-2:P-4:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(PO3)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]N[5]P)(H)	P(C[5]C[5]N[5])(OC)2(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(PO3){1|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]N[5]P)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	P(C[5]C[5]N[5])(OC)2(O)	123.6915	0.028	2	123.6915	0.001	2	124.5587	2.256	3	125.5668	4.123	5	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:2:4:	4:3:3:1:	3:2:2:1:	C[5]-4:N[5]-2:P-4:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(PO3)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]P)(H)	P(C[5]C[5]N[5])(OC)2(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(PO3){1|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]P)(H){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	P(C[5]C[5]N[5])(OC)2(O)	126.2930	0.000	1	126.2930	0.000	1	124.5587	2.256	3	125.5668	4.123	5	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:2:4:	4:3:3:1:	3:2:2:1:	C[5]-4:N[5]-2:P-4:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5])(PO3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]N[5]P)(H)	P(C[5]C[5]N[5])(OC)2(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5])(PO3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]N[5]P)(H){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	P(C[5]C[5]N[5])(OC)2(O)	125.6030	0.000	1	125.6030	0.000	1	125.6030	0.000	1	125.5668	4.123	5	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	3:3:1:1:	3:4:4:2:	C[5]-4:C[5]-3:P-4:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(PCCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]P)(H)2	P(C[5]C[5]2)(CH3)2(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(PCCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]P)(H)2{2|C<3>,2|H<1>}	P(C[5]C[5]2)(CH3)2(OH)	123.6080	0.000	1	123.6080	0.000	1	123.6080	0.000	1	123.6080	0.000	1	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	3:3:3:3:	3:3:3:3:	C[5]-4:C[5]-3:P-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)(PC[6a]3)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]C[5]P)	P(C[6a]C[6a]2)3(C[5]C[5]2)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)(PC[6a]3){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]C[5]P){1|O<2>,5|H<1>,6|C<3>}	P(C[6a]C[6a]2)3(C[5]C[5]2)	131.2230	0.595	3	131.2230	0.354	3	131.2230	0.354	3	131.2230	0.354	3	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	3:3:4:1:	3:3:3:2:	C[5]-4:C[5]-3:P-4:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-3:N-2:	C[5](C[5]C[5]CH)(C[5]C[5]C)(PC[6a]2N)	C[5](C[5]C[5]C)(C[5]C[5]P)(CH3)(H)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[6a])	C[5](C[5]C[5]CH)(C[5]C[5]C)(PC[6a]2N){2|C<4>}	C[5](C[5]C[5]C)(C[5]C[5]P)(CH3)(H){2|C<4>}	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[6a])	127.1410	0.000	1	127.1410	0.000	1	127.1410	0.000	1	127.1410	0.000	1	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:1:1:	3:2:4:4:	C[5]-4:C[5]-3:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-2:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN)	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2	P(C[5]C[5]2)(NC[6])(CCCH)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2{1|N<3>,2|H<1>}	P(C[5]C[5]2)(NC[6])(CCCH)2	123.1750	0.000	1	123.1750	0.000	1	125.0080	1.748	4	125.0080	1.748	4	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:1:1:	3:2:4:4:	C[5]-4:C[5]-3:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-2:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN)	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2	P(C[5]C[5]2)(NC[6a])(CCCH)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2{1|N<3>,2|H<1>}	P(C[5]C[5]2)(NC[6a])(CCCH)2	125.6190	0.618	3	125.6190	0.382	3	125.0080	1.748	4	125.0080	1.748	4	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:1:1:	3:3:4:4:	C[5]-4:C[5]-3:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN)	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2	P(C[5]C[5]2)(NC[6a]Co)(CCCH)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2{1|N<3>,2|H<1>}	P(C[5]C[5]2)(NC[6a]Co)(CCCH)2	122.8365	3.145	4	122.8365	9.888	4	121.9408	5.048	13	121.9408	5.048	13	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:1:1:	3:3:4:4:	C[5]-4:C[5]-3:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN)	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2	P(C[5]C[5]2)(NC[6a]Fe)(CCCH)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2{1|N<3>,2|H<1>}	P(C[5]C[5]2)(NC[6a]Fe)(CCCH)2	121.0780	1.791	7	121.0780	3.208	7	121.9408	5.048	13	121.9408	5.048	13	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:1:1:	3:3:4:4:	C[5]-4:C[5]-3:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN)	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2	P(C[5]C[5]2)(NCoSi)(CCCH)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2{1|N<3>,2|H<1>}	P(C[5]C[5]2)(NCoSi)(CCCH)2	123.1690	0.479	2	123.1690	0.230	2	121.9408	5.048	13	121.9408	5.048	13	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:1:1:	3:4:4:2:	C[5]-4:C[5]-3:P-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:N-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN)	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2	P(C[5]C[5]2)(CCCH)2(NN)	C[5](C[5]C[5]HH)(C[5]C[5]N)(PCCN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]P)(H)2{1|N<3>,2|H<1>}	P(C[5]C[5]2)(CCCH)2(NN)	123.1460	0.000	1	123.1460	0.000	1	123.1460	0.000	1	123.1460	0.000	1	124.1056	13.861	37	124.2724	13.867	39
818	474	992	0:SP2_SP3_SP3	C[5]	C[5]	P	4:3:4:	4:3:3:2:	3:3:3:3:	C[5]-4:C[5]-3:P-4:	C[5,5]-4:C[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5,5]CO)(C[5]C[5]O)(PC[6a]3)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]P)(COO)(OC)	P(C[6a]C[6a]2)3(C[5]C[5]2)	C[5](C[5]C[5,5]CO)(C[5]C[5]O)(PC[6a]3){2|C<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]P)(COO)(OC){1|N<3>,2|C<2>,2|C<3>,2|O<1>}	P(C[6a]C[6a]2)3(C[5]C[5]2)	130.9590	0.000	1	130.9590	0.000	1	130.9590	0.000	1	130.9590	0.000	1	124.1056	13.861	37	124.2724	13.867	39
818	474	997	5:SP2_SP3_SP3	C[5]	C[5]	Se[5]	4:2:3:	4:3:1:1:	4:3:	C[5]-4:Se[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]HH)(Se[5]C[5])(CC[6a]I)	C[5](C[5]C[5]HH)(C[5]Se[5]C)(H)2	Se[5](C[5]C[5]HH)(C[5]C[5]C)	C[5](C[5]C[5]HH)(Se[5]C[5])(CC[6a]I){4|H<1>}	C[5](C[5]C[5]HH)(C[5]Se[5]C)(H)2{2|H<1>}	Se[5](C[5]C[5]HH)(C[5]C[5]C){4|H<1>}	110.3590	0.171	4	110.3590	0.029	4	110.3590	0.029	4	110.3590	0.029	4	110.3590	0.029	4	110.3590	0.029	4
818	474	999	5:SP2_SP3_SP3	C[5,5]	C[5,5,6]	N[5,5,6]	4:4:1:	3:4:4:1:	3:4:4:4:	C[5,5,6]-4:N[5,5,6]-4:O-1:	C[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-3:C[5,6]-4:C[5,6]-4:B-4:	C[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2B)(O)	C[5,5,6](C[5,5]N[5,5,6]O)(C[5,6]C[5,6]HH)2(H)	N[5,5,6](C[5,5]C[5,5,6]O)(C[5,6]C[5,6]HH)2(BF3)	C[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2B)(O){8|H<1>}	C[5,5,6](C[5,5]N[5,5,6]O)(C[5,6]C[5,6]HH)2(H){1|B<4>,4|H<1>}	N[5,5,6](C[5,5]C[5,5,6]O)(C[5,6]C[5,6]HH)2(BF3){5|H<1>}	98.2997	0.000	1	98.2997	0.000	1	98.2997	0.000	1	98.2997	0.000	1	98.2997	0.000	1	98.2997	0.000	1
818	478	478	6:SP2_SP3_SP3	C[5,6,6]	C[4,5,6,6]	C[4,6,6]	4:4:3:	4:4:3:2:	4:4:3:1:	C[4,5,6,6]-4:C[4,6,6]-4:C[5]-3:	C[4,5,6,6]-4:C[4,6,6]-4:C[5,6,6]-3:O[5]-2:	C[4,6,6]-4:C[4,6,6]-4:C[5,6,6]-3:H-1:	C[5,6,6](C[4,5,6,6]C[4,5,6,6]C[4,6,6]O[5])(C[4,6,6]C[4,6,6]2H)(C[5]C[5]C)	C[4,5,6,6](C[4,5,6,6]C[4,6,6]C[5,6,6]O[5])(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,6,6]C[5])(O[5]C[5])	C[4,6,6](C[4,6,6]C[4,6,6]C[5,6,6]H)(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,5,6,6]C[5])(H)	C[5,6,6](C[4,5,6,6]C[4,5,6,6]C[4,6,6]O[5])(C[4,6,6]C[4,6,6]2H)(C[5]C[5]C){1|C<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C[4,5,6,6](C[4,5,6,6]C[4,6,6]C[5,6,6]O[5])(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,6,6]C[5])(O[5]C[5]){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[4,6,6](C[4,6,6]C[4,6,6]C[5,6,6]H)(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,5,6,6]C[5])(H){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	114.5820	0.098	2	114.5820	0.010	2	114.5820	0.010	2	114.5820	0.010	2	114.5820	0.010	2	114.5820	0.010	2
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,5,6]	C	4:3:4:	4:4:3:1:	3:4:4:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[4,3x5,6]-4:C[4,3x5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C-4:C-4:C-4:	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3)	C[4,5,5,6](C[4,3x5,6]C[3x5,6,6]C[4,5,5,6]C)2(C[5,6]C[5,6]C)(H)	C(C[5,6]C[4,5,5,6]C[5,6])(CH3)3	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3){1|H<1>,4|C<4>}	C[4,5,5,6](C[4,3x5,6]C[3x5,6,6]C[4,5,5,6]C)2(C[5,6]C[5,6]C)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[4,5,5,6]C[5,6])(CH3)3	120.3660	0.283	2	120.3660	0.080	2	120.3660	0.080	2	120.3660	0.080	2	121.9633	1.123	8	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[3,4,5,6]-4:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3){1|C<3>,1|P<4>,3|C<4>}	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|W<6>,2|C<4>}	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	122.4075	0.117	2	122.4075	0.014	2	122.4998	0.018	4	122.4957	0.196	6	121.9633	1.123	8	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[3,4,5,6]-4:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3){1|H<1>,1|P<4>,3|C<4>}	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|W<6>,2|C<4>}	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	122.5920	0.079	2	122.5920	0.006	2	122.4998	0.018	4	122.4957	0.196	6	121.9633	1.123	8	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[4,5,5,6]-4:C[4,3x5]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3)	C[4,5,5,6](C[4,5,5,6]C[5,5,6]P[4,5]H)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3){1|H<1>,1|P<4>,3|C<4>}	C[4,5,5,6](C[4,5,5,6]C[5,5,6]P[4,5]H)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,2|C<4>}	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	123.1680	0.000	1	123.1680	0.000	1	123.1680	0.000	1	122.4957	0.196	6	121.9633	1.123	8	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,5,6]-4:C[5,6]-3:C-4:	P[4,5,5,6]-4:C[4,3x5]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[4,5,5,6]P[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3)	C[4,5,5,6](P[4,5,5,6]P[5,5,6]P[4,5]W)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	C[5,6](C[4,5,5,6]P[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3){1|P<3>,1|P<4>,1|W<6>,2|C<4>}	C[4,5,5,6](P[4,5,5,6]P[5,5,6]P[4,5]W)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3){1|W<6>,2|C<4>,2|H<1>}	C(C[5,6]C[4,5,5,6]C[5,6])(H)3	121.8070	0.000	1	121.8070	0.000	1	121.8070	0.000	1	122.4957	0.196	6	121.9633	1.123	8	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:P[4,6]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[4,5,6]C[3,4,5]P[4,6]C)(C[5,6]C[3,5,6]C)(CH3)	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[4,5,6]C[5,6])(H)3	C[5,6](C[4,5,6]C[3,4,5]P[4,6]C)(C[5,6]C[3,5,6]C)(CH3){1|P<4>,1|W<6>,3|C<4>}	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,2|C<3>,3|C<4>}	C(C[5,6]C[4,5,6]C[5,6])(H)3	121.3630	0.000	1	121.3630	0.000	1	121.3630	0.000	1	120.8265	0.576	2	120.8265	0.576	2	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5,6]	C[4,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:Si[4,6]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[4,5,6]C[3,4,5]Si[4,6]C)(C[5,6]C[3,5,6]C)(CH3)	C[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[4,5,6]C[5,6])(H)3	C[5,6](C[4,5,6]C[3,4,5]Si[4,6]C)(C[5,6]C[3,5,6]C)(CH3){1|Cl<1>,1|Si<4>,1|N<3>,2|C<4>}	C[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3){1|N<3>,2|C<4>}	C(C[5,6]C[4,5,6]C[5,6])(H)3	120.2900	0.000	1	120.2900	0.000	1	120.2900	0.000	1	120.8265	0.576	2	120.8265	0.576	2	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,6]-4:C[5]-3:C-4:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3)	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Cl)(C[5]C[5]C)(CH3)	C(C[5]C[4,5,6]C[5])(H)3	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3){1|Cl<1>,1|P<3>,4|C<4>}	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Cl)(C[5]C[5]C)(CH3){1|C<3>,5|C<4>}	C(C[5]C[4,5,6]C[5])(H)3	120.1290	0.000	1	120.1290	0.000	1	121.1003	1.985	3	121.1003	1.985	3	121.1003	1.985	3	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,6]-4:C[5]-3:C-4:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3)	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Ga)(C[5]C[5]C)(CH3)	C(C[5]C[4,5,6]C[5])(H)3	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3){1|Ga<4>,1|P<3>,4|C<4>}	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Ga)(C[5]C[5]C)(CH3){1|C<3>,5|C<4>}	C(C[5]C[4,5,6]C[5])(H)3	120.4560	0.000	1	120.4560	0.000	1	121.1003	1.985	3	121.1003	1.985	3	121.1003	1.985	3	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5,6]-4:C[5]-3:C-4:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3)	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]I)(C[5]C[5]C)(CH3)	C(C[5]C[4,5,6]C[5])(H)3	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3){1|I<1>,1|P<3>,4|C<4>}	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]I)(C[5]C[5]C)(CH3){1|C<3>,5|C<4>}	C(C[5]C[4,5,6]C[5])(H)3	122.7160	0.000	1	122.7160	0.000	1	121.1003	1.985	3	121.1003	1.985	3	121.1003	1.985	3	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5]	C	4:3:4:	4:4:3:1:	3:1:1:1:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CH3)	C[4,5](C[4,5]C[4,6]C[5]N)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H)	C(C[5]C[4,5]C[5])(H)3	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[4,5](C[4,5]C[4,6]C[5]N)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H){3|H<1>,5|C<4>}	C(C[5]C[4,5]C[5])(H)3	123.0340	0.000	1	123.0340	0.000	1	123.0340	0.000	1	123.0340	0.000	1	122.6630	0.556	5	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CH3)	C[4,5](C[4,5]Si[4,5]C[5]C)2(C[5]C[5]C)(CH3)	C(C[5]C[4,5]C[5])(H)3	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CH3){1|Si<4>,2|C<3>,2|C<4>}	C[4,5](C[4,5]Si[4,5]C[5]C)2(C[5]C[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C(C[5]C[4,5]C[5])(H)3	122.1150	0.000	1	122.1150	0.000	1	122.1150	0.000	1	122.8570	1.101	2	122.6630	0.556	5	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4]-4:C[5]-3:S-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]H)(CH3)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[4,5]C[5])(H)3	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]H)(CH3){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO){5|H<1>}	C(C[5]C[4,5]C[5])(H)3	123.5990	0.000	1	123.5990	0.000	1	123.5990	0.000	1	122.8570	1.101	2	122.6630	0.556	5	121.8875	1.282	18
818	478	490	0:SP2_SP3_SP3	C[5]	C[4,5]	C	4:3:4:	4:4:3:4:	3:4:1:1:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:C-4:H-1:H-1:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CCHH)	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]C)(CCHH)	C(C[5]C[4,5]C[5])(CCHH)(H)2	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,3|C<4>}	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]C)(CCHH){1|O<1>,2|C<3>,3|C<4>}	C(C[5]C[4,5]C[5])(CCHH)(H)2	122.2835	0.788	2	122.2835	0.622	2	122.2835	0.622	2	122.2835	0.622	2	122.6630	0.556	5	121.8875	1.282	18
818	478	542	0:SP2_SP2_SP3	C[5]	C[4]	N[5]	3:4:3:	3:4:4:1:	3:4:3:	N[5]-3:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:C[6]-4:C[5]-3:	C[5](N[5]C[5]C[6])(C[4]C[4]2H)(C[5]S[5]H)	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H)	N[5](C[5]C[4]C[5])(C[6]C[6]2H)(C[5]S[5]S)	C[5](N[5]C[5]C[6])(C[4]C[4]2H)(C[5]S[5]H){1|S<1>,3|C<4>,5|H<1>}	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	N[5](C[5]C[4]C[5])(C[6]C[6]2H)(C[5]S[5]S){4|C<4>,6|H<1>}	120.3630	0.000	1	120.3630	0.000	1	120.3630	0.000	1	120.3630	0.000	1	120.8413	2.950	4	120.8413	2.950	4
818	478	542	0:SP2_SP2_SP3	C[5]	C[4]	N[5]	4:3:3:	3:4:4:1:	3:3:1:	C[4]-4:C[5]-3:N[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]H)	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H)	N[5](C[5]C[4]C[5])(C[5]S[5]N)(H)	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]H){1|C<4>,1|N<2>,4|H<1>}	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[4]C[5])(C[5]S[5]N)(H){2|C<4>,2|H<1>}	121.1670	2.895	2	121.1670	8.380	2	121.1670	8.380	2	121.1670	8.380	2	120.8413	2.950	4	120.8413	2.950	4
818	478	542	0:SP2_SP2_SP3	C[5]	C[4]	N[5]	4:3:3:	3:4:4:1:	3:3:4:	C[4]-4:C[5]-3:N[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]C)	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H)	N[5](C[5]C[4]C[5])(C[5]S[5]S)(CCHH)	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]C){1|C<4>,1|S<1>,4|H<1>}	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	N[5](C[5]C[4]C[5])(C[5]S[5]S)(CCHH){2|C<4>,2|H<1>}	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	120.8413	2.950	4	120.8413	2.950	4
818	478	542	5:SP2_SP2_SP3	C[5,6]	C[4,5,6]	N[5]	4:3:3:	3:4:3:4:	3:4:3:	C[4,5,6]-4:C[6]-3:N[5]-3:	C[6,6a]-3:C[4,5]-4:C[5,6]-3:C[4]-4:	C[5,6]-3:C[5]-4:C-3:	C[5,6](C[4,5,6]C[6,6a]C[4,5]C[4])(C[6]C[6]H)(N[5]C[5]C)	C[4,5,6](C[6,6a]C[6,6a]C[6a])(C[4,5]C[4]C[5]H)(C[5,6]C[6]N[5])(C[4]C[4]HH)	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO)	C[5,6](C[4,5,6]C[6,6a]C[4,5]C[4])(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[4,5,6](C[6,6a]C[6,6a]C[6a])(C[4,5]C[4]C[5]H)(C[5,6]C[6]N[5])(C[4]C[4]HH){4|C<3>,6|H<1>}	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO){2|C<3>,2|C<4>,2|H<1>}	107.4100	0.000	1	107.4100	0.000	1	107.4100	0.000	1	107.4100	0.000	1	107.4100	0.000	1	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5,6]	N[5]	4:3:1:	4:3:3:3:	3:3:4:	C[4,5,6]-4:N[5]-3:O-1:	C[4,6]-4:C[5,6]-3:C[4]-3:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5,6]C[4,6]C[5,6]C[4])(N[5]C[5]C)(O)	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O)	N[5](C[5]C[4,5,6]O)(C[5]C[5,6]O)(CH3)	C[5](C[4,5,6]C[4,6]C[5,6]C[4])(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[4,5,6]O)(C[5]C[5,6]O)(CH3){1|C<4>,2|C<3>}	107.3450	0.000	1	107.3450	0.000	1	107.3450	0.000	1	107.3450	0.000	1	108.0700	0.480	7	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5,6]	N[5]	4:3:1:	4:4:3:2:	3:3:3:	C[4,5,6]-4:N[5]-3:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:O[6]-2:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5,6]C[4,5]C[4,6]O[6])(N[5]C[6a]C[5])(O)	C[4,5,6](C[4,5]C[4]C[5]C)(C[4,6]C[4]C[6]H)(C[5]N[5]O)(O[6]C[6])	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2)	C[5](C[4,5,6]C[4,5]C[4,6]O[6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[4,5,6](C[4,5]C[4]C[5]C)(C[4,6]C[4]C[6]H)(C[5]N[5]O)(O[6]C[6]){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	107.6530	0.456	3	107.6530	0.208	3	107.6530	0.208	3	107.6530	0.208	3	108.0700	0.480	7	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5,6]	N[5]	4:3:1:	4:4:3:3:	3:3:4:	C[4,5,6]-4:N[5]-3:O-1:	C[4,5,6]-4:C[4,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5,6]C[4,5,6]C[6,6a]C[4,6])(N[5]C[5]C)(O)	C[4,5,6](C[4,5,6]C[6,6a]C[4,6]C[5])(C[4,6]C[6,6a]C[4,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]N[5]O)	N[5](C[5]C[4,5,6]O)2(CCHH)	C[5](C[4,5,6]C[4,5,6]C[6,6a]C[4,6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[4,5,6](C[4,5,6]C[6,6a]C[4,6]C[5])(C[4,6]C[6,6a]C[4,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,7|C<3>}	N[5](C[5]C[4,5,6]O)2(CCHH){2|C<3>,2|C<4>}	108.6900	0.330	2	108.6900	0.109	2	108.6900	0.109	2	108.6900	0.109	2	108.0700	0.480	7	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5,6]	N[5]	4:3:1:	4:4:3:3:	3:4:4:	C[4,5,6]-4:N[5]-3:O-1:	C[4,6]-4:C[4,5]-4:C[5]-3:C[6]-3:	C[5]-3:C[5]-4:C-4:	C[5](C[4,5,6]C[4,5]C[4,6]C[6])(N[5]C[5]C)(O)	C[4,5,6](C[4,6]C[6,6a]C[4]C)(C[4,5]C[4]C[5]H)(C[5]N[5]O)(C[6]N[6]O)	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]HH)(CCHH)	C[5](C[4,5,6]C[4,5]C[4,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[4,5,6](C[4,6]C[6,6a]C[4]C)(C[4,5]C[4]C[5]H)(C[5]N[5]O)(C[6]N[6]O){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]HH)(CCHH){1|C<3>,1|H<1>,2|C<4>}	108.8060	0.000	1	108.8060	0.000	1	108.8060	0.000	1	108.8060	0.000	1	108.0700	0.480	7	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:3:4:3:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:N[4]-3:C[4]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]HO)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]HO)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	106.9730	0.000	1	106.9730	0.000	1	106.9730	0.000	1	106.9730	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,4]-4:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O){2|C<3>,3|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	107.7727	0.156	7	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O[4]C[4,5])(C[5]N[5]O){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.0610	0.000	1	108.0610	0.000	1	107.7318	0.173	6	107.7727	0.156	7	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[5]H)(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[5]H)(O[4]C[4,5])(C[5]N[5]O){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.2780	0.000	1	108.2780	0.000	1	107.7318	0.173	6	107.7727	0.156	7	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O){1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.5740	0.433	2	107.5937	0.095	3	107.7318	0.173	6	107.7727	0.156	7	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O){1|S<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.6330	0.000	1	107.5937	0.095	3	107.7318	0.173	6	107.7727	0.156	7	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[5]H)(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[5]H)(O[4]C[4,5])(C[5]N[5]O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.2710	0.000	1	107.2710	0.000	1	107.7318	0.173	6	107.7727	0.156	7	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:3:2:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:O[4]-2:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HO)(C[5]N[5]O)(O[4]C[4])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HO)(C[5]N[5]O)(O[4]C[4]){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.3010	0.000	1	108.3010	0.000	1	107.8680	0.375	2	107.8680	0.375	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:3:2:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:O[4]-2:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]Cl)(C[5]N[5]O)(O[4]C[4])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|Cl<1>,1|C<4>,3|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]Cl)(C[5]N[5]O)(O[4]C[4]){3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.4350	0.000	1	107.4350	0.000	1	107.8680	0.375	2	107.8680	0.375	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:3:3:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:N[4]-3:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(O){1|H<1>,5|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(C[5]N[5]O){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	106.9352	0.519	6	106.9352	0.270	6	106.9352	0.270	6	106.9352	0.270	6	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:3:3:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]CH)(C[5]N[5]O)(N[4]C[4]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]CH)(C[5]N[5]O)(N[4]C[4]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	106.9640	0.000	1	106.9640	0.000	1	107.4720	1.918	3	107.4720	1.918	3	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:3:3:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]O)(N[4]C[4]C)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[4,5]O)(CC3)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]O)(N[4]C[4]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[4,5]O)(CC3){1|C<4>,1|N<3>,2|C<3>}	109.0390	0.000	1	109.0390	0.000	1	107.4720	1.918	3	107.4720	1.918	3	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:3:3:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]C)(C[5]N[5]O)(N[4]C[4]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CH3)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]C)(C[5]N[5]O)(N[4]C[4]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	106.4130	0.000	1	106.4130	0.000	1	107.4720	1.918	3	107.4720	1.918	3	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,6]-4:C[4]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H)	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	108.3180	0.000	1	107.7455	0.656	2	107.7455	0.656	2	107.7455	0.656	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,6]-4:C[4]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H)	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	107.1730	0.000	1	107.7455	0.656	2	107.7455	0.656	2	107.7455	0.656	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5]-3:S[4]-2:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]S[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]N[5]O)(S[4]C[4])(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]S[4]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[4]C[5]H)(C[5]N[5]O)(S[4]C[4])(H){1|C<3>,1|O<1>,1|O<2>,1|S<2>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|C<4>,1|S<2>,2|C<3>,4|H<1>}	107.5470	0.000	1	107.5470	0.000	1	107.5470	0.000	1	107.5470	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5,6]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C[4,5](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.3600	0.000	1	108.3600	0.000	1	107.5125	1.437	2	107.5537	0.394	8	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5,6]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5,6]C[4,5,6]C[5,6a]O[6])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[4,5](C[4,5,6]C[4,5,6]C[5,6a]O[6])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	106.6650	0.000	1	106.6650	0.000	1	107.5125	1.437	2	107.5537	0.394	8	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[4,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	C[4,5](C[4,5]C[4,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.3190	0.000	1	107.3190	0.000	1	107.5675	0.264	6	107.5537	0.394	8	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|H<1>,1|O<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.0680	0.000	1	108.0680	0.000	1	107.5675	0.264	6	107.5537	0.394	8	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|H<1>,1|N<3>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.6920	0.000	1	107.5045	0.330	4	107.5675	0.264	6	107.5537	0.394	8	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:2:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.4420	0.687	3	107.5045	0.330	4	107.5675	0.264	6	107.5537	0.394	8	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]H)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]H)(C[5]N[5]O)(Cl){1|O<1>,2|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|H<1>,4|C<3>}	107.0800	0.000	1	107.0800	0.000	1	107.3565	0.153	2	107.3565	0.153	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4])(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4])(C[5]N[5]O)(Cl){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|H<1>,4|C<3>}	107.6330	0.000	1	107.6330	0.000	1	107.3565	0.153	2	107.3565	0.153	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]C)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(CH3)	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]C)(C[5]N[5]O)(Cl){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,1|C<3>,1|C<4>}	106.8420	0.000	1	106.8420	0.000	1	106.8420	0.000	1	106.8420	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:1:	4:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4])(C[5]N[5]O)(H)	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(O){2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4])(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO){2|C<3>,2|H<1>}	107.9260	0.000	1	107.9260	0.000	1	107.9260	0.000	1	107.9260	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4]-4:N[4,5]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]N[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO)	N[5](C[5]C[4,5]O)(C[5]N[4,5]O)(C[6a]C[6a]2)	C[5](C[4,5]N[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5]O)(C[5]N[4,5]O)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	105.9330	0.000	1	105.9330	0.000	1	105.9330	0.000	1	108.2880	4.161	3	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:3:	3:3:3:	C[4,5]-4:N[5]-3:S-1:	C[4,5]-4:C[4]-3:C[6a]-3:C[5]-3:	B[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]B[5])(S)	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S)	N[5](B[5]C[4,5]C[6a])(C[5]C[4,5]S)(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]B[5])(S){8|C<3>}	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S){2|H<1>,9|C<3>}	N[5](B[5]C[4,5]C[6a])(C[5]C[4,5]S)(C[6a]C[6a]2){2|H<1>,8|C<3>}	109.4655	0.050	2	109.4655	0.003	2	109.4655	0.003	2	108.2880	4.161	3	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:3:3:	3:3:4:	C[4,5]-4:N[5]-3:S-1:	C[4,5]-4:C[4]-3:C[6a]-3:C[5]-3:	B[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]B[5]C)(S)	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S)	N[5](B[5]C[4,5]C[6a])(C[5]C[4,5]S)(CH3)	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]B[5]C)(S){6|C<3>}	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S){1|C<4>,2|H<1>,8|C<3>}	N[5](B[5]C[4,5]C[6a])(C[5]C[4,5]S)(CH3){6|C<3>}	109.5700	0.000	1	109.5700	0.000	1	109.5700	0.000	1	109.5700	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:3:4:3:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[6a]-3:C[4]-4:C[5]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[6a]C[6a]2)(C[4]C[4]CH)(C[5]N[5]O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[4,5](C[4,5]C[4]C[5]H)(C[6a]C[6a]2)(C[4]C[4]CH)(C[5]N[5]O){1|O<1>,3|C<3>,4|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	106.5495	0.049	2	106.5495	0.002	2	106.5495	0.002	2	106.5495	0.002	2	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]O)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(H)	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]O)(C[5]N[5]O)(H){1|C<3>,1|N<3>,2|H<1>,2|O<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	107.3170	0.000	1	107.3170	0.000	1	107.3170	0.000	1	107.8337	0.144	6	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(H)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	107.4150	0.000	1	107.7953	0.125	3	107.8803	0.112	4	107.8337	0.144	6	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(H)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|O<1>,3|H<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	107.9855	0.180	2	107.7953	0.125	3	107.8803	0.112	4	107.8337	0.144	6	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HO)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(H)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HO)(C[5]N[5]O)(H){1|O<1>,3|H<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	108.1350	0.000	1	108.1350	0.000	1	107.8803	0.112	4	107.8337	0.144	6	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:N[5]-3:O-1:	C[4,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O)	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(H)	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	108.1640	0.000	1	108.1640	0.000	1	108.1640	0.000	1	107.8337	0.144	6	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]HH)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]HH)(C[5]N[5]O)(Cl){1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	108.1890	0.000	1	108.1890	0.000	1	107.6635	0.552	2	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]2C[4])(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|C<4>,1|O<1>,4|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]2C[4])(C[5]N[5]O)(Cl){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	107.1380	0.000	1	107.1380	0.000	1	107.6635	0.552	2	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CC)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,4|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	108.3310	0.072	2	108.3310	0.005	2	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	108.6845	0.185	2	107.5487	1.734	4	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	106.4130	0.092	2	107.5487	1.734	4	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	108.4555	0.426	2	108.1316	0.353	5	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	108.6780	0.000	1	108.1316	0.353	5	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	107.5345	0.097	2	108.1316	0.353	5	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[5]S[4]H)(C[4]S[4]OS)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|S<2>}	C[4,5](C[4,5]C[5]S[4]H)(C[4]S[4]OS)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|C<4>,1|S<2>,2|C<3>,4|H<1>}	107.4110	0.000	1	107.4110	0.000	1	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[6a]C[4]C[5])(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[4,5](C[4,5]C[6a]C[4]C[5])(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	108.8810	0.038	2	108.8810	0.001	2	108.0491	0.739	14	108.0009	0.695	16	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[5]Cl)(C[4,5]C[4,5]S[5]H)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(CH3)	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	C[4,5](C[4,5]C[4,5]C[5]Cl)(C[4,5]C[4,5]S[5]H)(C[5]N[5]O)(Cl){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	107.3660	0.000	1	107.3660	0.000	1	107.8798	0.266	4	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[6a]O[5])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(CH3)	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[4,5](C[4,5]C[4,5]C[6a]O[5])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	107.6400	0.000	1	107.6400	0.000	1	107.8798	0.266	4	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(CH3)	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	107.9450	0.000	1	107.9450	0.000	1	107.8798	0.266	4	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(CH3)	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl){1|C<4>,1|O<1>,1|O<2>,3|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	108.5680	0.000	1	108.5680	0.000	1	107.8798	0.266	4	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6]-4:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6]C[6]2H)	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6]C[6]2H){4|C<4>,6|H<1>}	108.7470	0.254	6	108.7470	0.065	6	108.7470	0.065	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:Cl-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4]H)(C[5]N[5]O)(Cl)	N[5](C[5]C[4,5]O)2(CH3)	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4]H)(C[5]N[5]O)(Cl){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,1|C<3>,1|C<4>}	108.4740	0.000	1	108.4740	0.000	1	108.4740	0.000	1	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CF)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|O<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CF)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	108.5160	0.000	1	108.5160	0.000	1	107.5237	1.100	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	106.0560	0.000	1	106.0560	0.000	1	107.5237	1.100	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|F<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	108.1760	0.000	1	107.4677	0.968	3	107.5237	1.100	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	107.8830	0.000	1	107.4677	0.968	3	107.5237	1.100	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	106.3440	0.000	1	107.4677	0.968	3	107.5237	1.100	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HS)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|S<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HS)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	108.1670	0.000	1	108.1670	0.000	1	107.5237	1.100	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6]-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C[6])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6]C[6]2H)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6]C[6]2H){1|N<3>,1|O<1>,3|C<4>,4|H<1>}	107.8580	0.404	2	107.8580	0.164	2	107.8580	0.164	2	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6]-4:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O)	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6]C[6]2H)	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(C[6]C[6]2H){4|C<4>,6|H<1>}	108.1965	0.326	6	108.1965	0.106	6	108.1965	0.106	6	108.1005	0.514	25	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]N[5]O)(H)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO)	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O){2|H<1>,4|C<4>}	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]N[5]O)(H){1|H<1>,1|N<3>,2|C<3>,4|C<4>}	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO){2|C<4>,2|H<1>}	108.2480	0.000	1	108.2480	0.000	1	108.2480	0.000	1	108.2480	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	4:3:4:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]CO)(C[5]C[4,5]O)(CC[6a]HH)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|O<2>,2|C<4>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|O<2>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]CO)(C[5]C[4,5]O)(CC[6a]HH){2|C<4>,2|H<1>}	109.6750	0.000	1	109.6750	0.000	1	109.6750	0.000	1	109.6750	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5,6]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5,6]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5,6]C[4,6]C[5]O[6])(C[4]C[4,6]HH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2)	C[5](C[4,5]C[4,5,6]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[4,5](C[4,5,6]C[4,6]C[5]O[6])(C[4]C[4,6]HH)(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	108.8620	0.063	3	108.8620	0.004	3	108.8620	0.004	3	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CC)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CC)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	108.9190	0.013	2	108.9190	0.000	2	108.1635	0.678	11	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	107.7335	0.115	2	107.3942	0.180	5	108.1635	0.678	11	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	107.1230	0.559	2	107.3942	0.180	5	108.1635	0.678	11	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	107.2580	0.000	1	107.3942	0.180	5	108.1635	0.678	11	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	109.1295	0.077	2	108.7475	0.197	4	108.1635	0.678	11	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	108.3655	0.032	2	108.7475	0.197	4	108.1635	0.678	11	108.3132	0.610	14	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:2:	4:4:3:3:	3:3:1:	C[4,5]-4:N[5]-3:N-2:	C[4]-4:C[4]-4:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4]2N[5])(N[5]C[5]H)(NS)	C[4,5](C[4]C[5a]C[4]H)2(C[5]N[5]N)(N[5]C[5]H)	N[5](C[5]C[4,5]N)(C[5]N[5]O)(H)	C[5](C[4,5]C[4]2N[5])(N[5]C[5]H)(NS){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4]C[5a]C[4]H)2(C[5]N[5]N)(N[5]C[5]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[4,5]N)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	107.1140	0.000	1	107.1140	0.000	1	107.1140	0.000	1	107.1140	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:3:	3:4:3:3:	3:3:1:	C[4,5]-4:N[5]-3:C-3:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]C)(N[4]C[4]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]C)(H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH){2|H<1>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]C)(N[4]C[4]C){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	111.5370	0.000	1	111.5370	0.000	1	111.5370	0.000	1	111.5370	0.000	1	107.9249	0.839	105	107.9293	0.809	113
818	478	542	5:SP2_SP3_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	108.6920	0.045	2	108.1040	1.038	3	108.3263	0.475	6	108.3263	0.475	6	107.9557	0.539	12	107.9557	0.539	12
818	478	542	5:SP2_SP3_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	106.9280	0.000	1	108.1040	1.038	3	108.3263	0.475	6	108.3263	0.475	6	107.9557	0.539	12	107.9557	0.539	12
818	478	542	5:SP2_SP3_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	108.5487	0.017	3	108.5487	0.000	3	108.3263	0.475	6	108.3263	0.475	6	107.9557	0.539	12	107.9557	0.539	12
818	478	542	5:SP2_SP3_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	107.1790	0.069	2	107.3390	0.023	5	107.5850	0.382	6	107.5850	0.382	6	107.9557	0.539	12	107.9557	0.539	12
818	478	542	5:SP2_SP3_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	107.4457	0.043	3	107.3390	0.023	5	107.5850	0.382	6	107.5850	0.382	6	107.9557	0.539	12	107.9557	0.539	12
818	478	542	5:SP2_SP3_SP3	C[5]	C[4,5]	N[5]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	108.8150	0.000	1	108.8150	0.000	1	107.5850	0.382	6	107.5850	0.382	6	107.9557	0.539	12	107.9557	0.539	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5,6]	C[6a]	4:3:3:	4:3:3:4:	3:3:3:	C[4,5,6]-4:C[5]-3:C[6a]-3:	C[4,5,6]-4:C[5]-3:C[6]-3:C[4]-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5,6]C[4,5,6]C[4]C[6])(C[5]C[6a]O[5])(C[6a]C[6a]2)	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[6]C[6a]C[6])(C[4]C[4]HH)	C[6a](C[5]C[4,5,6]C[5])(C[6a]C[6a]H)2	C[5](C[4,5,6]C[4,5,6]C[4]C[6])(C[5]C[6a]O[5])(C[6a]C[6a]2){1|C<4>,4|H<1>,7|C<3>}	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[6]C[6a]C[6])(C[4]C[4]HH){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]C[4,5,6]C[5])(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	124.6290	0.000	1	124.6290	0.000	1	124.6290	0.000	1	124.6290	0.000	1	123.8875	1.100	2	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5,6]	C[6a]	4:3:3:	4:3:4:2:	3:3:3:	C[4,5,6]-4:C[5]-3:C[6a]-3:	C[4,5,6]-4:C[5]-3:C[4]-4:O[6]-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5,6]C[4,5,6]C[4]O[6])(C[5]C[5a]O[5])(C[6a]C[6a]2)	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[4]C[4]HH)(O[6]C[5,6])	C[6a](C[5]C[4,5,6]C[5])(C[6a]C[6a]H)2	C[5](C[4,5,6]C[4,5,6]C[4]O[6])(C[5]C[5a]O[5])(C[6a]C[6a]2){1|S<2>,2|C<4>,4|C<3>,4|H<1>}	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[4]C[4]HH)(O[6]C[5,6]){3|H<1>,6|C<3>}	C[6a](C[5]C[4,5,6]C[5])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>,2|O<2>}	123.1460	0.000	1	123.1460	0.000	1	123.1460	0.000	1	123.1460	0.000	1	123.8875	1.100	2	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5]	C[6a]	4:3:2:	3:3:3:4:	3:3:3:	C[4,5]-4:C[6a]-3:N[5]-2:	C[5]-3:C[5]-3:N[4]-3:C[4]-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4]C[5]N[4])(C[6a]C[6a]2)(N[5]N[5])	C[4,5](C[5]C[6a]N[5])2(N[4]C[6a]C[4])(C[4]C[4]CC)	C[6a](C[5]C[4,5]N[5])(C[6a]C[6a]H)2	C[5](C[4,5]C[4]C[5]N[4])(C[6a]C[6a]2)(N[5]N[5]){2|C<4>,2|H<1>,5|C<3>}	C[4,5](C[5]C[6a]N[5])2(N[4]C[6a]C[4])(C[4]C[4]CC){1|O<1>,6|C<3>}	C[6a](C[5]C[4,5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	129.4390	0.327	4	129.4390	0.107	4	129.4390	0.107	4	129.4390	0.107	4	125.4784	16.336	10	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5]	C[6a]	4:3:2:	4:3:4:1:	3:3:3:	C[4,5]-4:C[6a]-3:N[5]-2:	C[4,5]-4:C[5]-3:S[4]-4:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4,5]S[4]H)(C[6a]C[6a]2)(N[5]O[5])	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H)	C[6a](C[5]C[4,5]N[5])(C[6a]C[6a]H)2	C[5](C[4,5]C[4,5]S[4]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[4,5]N[5])(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|O<2>,1|S<4>,3|H<1>}	125.7240	0.000	1	125.7240	0.000	1	125.7240	0.000	1	125.7240	0.000	1	125.4784	16.336	10	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5]	C[6a]	4:3:3:	4:3:3:2:	3:3:3:	C[4,5]-4:C[5]-3:C[6a]-3:	C[4,5,5]-4:C[4]-3:C[5]-3:C-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4,5,5]C[4]C)(C[5]C[5,5]C)(C[6a]C[6a]2)	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[4]C[6a]C[4])(C[5]C[6a]C[5])(CN)	C[6a](C[5]C[4,5]C[5])(C[6a]C[6a]H)2	C[5](C[4,5]C[4,5,5]C[4]C)(C[5]C[5,5]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[4]C[6a]C[4])(C[5]C[6a]C[5])(CN){1|H<1>,3|C<2>,7|C<3>}	C[6a](C[5]C[4,5]C[5])(C[6a]C[6a]H)2{2|C<2>,2|C<3>,2|C<4>,2|H<1>}	124.9040	0.000	1	124.9040	0.000	1	124.9040	0.000	1	124.0980	1.371	3	125.4784	16.336	10	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5]	C[6a]	4:3:3:	4:3:3:2:	3:3:3:	C[4,5]-4:C[6a]-3:C[5]-3:	C[4]-4:C[5]-3:C[4]-3:O[5]-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4]2O[5])(C[6a]C[6a]2)(C[5]C[5]H)	C[4,5](C[4]C[5]N[4]H)(C[5]C[6a]C[5])(C[4]N[4]O)(O[5]C[5])	C[6a](C[5]C[4,5]C[5])(C[6a]C[6a]H)2	C[5](C[4,5]C[4]2O[5])(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C[4,5](C[4]C[5]N[4]H)(C[5]C[6a]C[5])(C[4]N[4]O)(O[5]C[5]){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]C[4,5]C[5])(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	123.6950	1.329	2	123.6950	1.767	2	123.6950	1.767	2	124.0980	1.371	3	125.4784	16.336	10	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5]	C[6a]	4:3:3:	4:3:3:3:	3:3:3:	C[4,5]-4:C[5,6]-3:C[6a]-3:	B[4,5]-4:C[5]-3:C[6a]-3:C[4]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]B[4,5]C[6a]C[4])(C[5,6]N[5,6]C[6])(C[6a]C[6a]2)	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O)	C[6a](C[5]C[4,5]C[5,6])(C[6a]C[6a]H)2	C[5](C[4,5]B[4,5]C[6a]C[4])(C[5,6]N[5,6]C[6])(C[6a]C[6a]2){1|O<1>,1|O<2>,3|H<1>,7|C<3>}	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O){2|H<1>,8|C<3>}	C[6a](C[5]C[4,5]C[5,6])(C[6a]C[6a]H)2{1|B<4>,1|N<3>,2|H<1>,4|C<3>}	120.9320	0.000	1	120.9320	0.000	1	120.9320	0.000	1	120.9320	0.000	1	125.4784	16.336	10	125.2133	13.849	12
818	478	643	0:SP2_SP2_SP3	C[5]	C[4,5]	C[6a]	4:3:3:	4:4:3:3:	3:3:3:	C[4,5]-4:C[5]-3:C[6a]-3:	P[4,5]-4:C[4]-4:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]P[4,5]C[6a]C[4])(C[5]C[6a]P[5])(C[6a]C[6a]2)	C[4,5](P[4,5]N[4]P[5]O)(C[4]C[6a]N[4]H)(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](C[5]C[4,5]C[5])(C[6a]C[6a]H)2	C[5](C[4,5]P[4,5]C[6a]C[4])(C[5]C[6a]P[5])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|O<1>,3|H<1>,7|C<3>}	C[4,5](P[4,5]N[4]P[5]O)(C[4]C[6a]N[4]H)(C[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|C<4>,2|H<1>,7|C<3>}	C[6a](C[5]C[4,5]C[5])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,2|P<4>,3|C<3>}	118.0780	0.000	1	118.0780	0.000	1	118.0780	0.000	1	118.0780	0.000	1	125.4784	16.336	10	125.2133	13.849	12
818	478	727	0:SP2_SP2_SP3	C[5]	C[4,5,5]	C[5a]	4:3:3:	4:4:3:3:	3:3:3:	C[4,5,5]-4:C[5,5a]-3:C[5a]-3:	C[4,5,5]-4:C[4,5,5]-4:C[5,5a]-3:C[5]-3:	C[5]-3:N[5a]-3:C[5a]-3:	C[5](C[4,5,5]C[4,5,5]2C[5,5a])(C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])	C[4,5,5](C[4,5,5]C[4,5,5]C[5,5a]C[5])2(C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C[5a])	C[5a](C[5]C[4,5,5]C[5,5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	C[5](C[4,5,5]C[4,5,5]2C[5,5a])(C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a]){1|Ni<4>,1|C<4>,1|H<1>,9|C<3>}	C[4,5,5](C[4,5,5]C[4,5,5]C[5,5a]C[5])2(C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C[5a]){10|C<3>,1|H<1>,3|N<3>}	C[5a](C[5]C[4,5,5]C[5,5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	129.8540	1.836	2	129.8540	3.370	2	129.8540	3.370	2	129.8540	3.370	2	129.8540	3.370	2	126.6983	31.560	3
818	478	727	0:SP2_SP2_SP3	C[5]	C[4]	C[5,6a]	3:4:3:	3:4:4:1:	3:3:3:	C[5,6a]-3:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]2H)(C[5]C[5]C)	C[4](C[5]C[5,6a]C[5])(C[4]C[4]HH)2(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[4]C[5])(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]2H)(C[5]C[5]C){1|C<2>,1|C<4>,3|C<3>,5|H<1>}	C[4](C[5]C[5,6a]C[5])(C[4]C[4]HH)2(H){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[4]C[5])(C[6a]C[6a]H){1|C<2>,2|C<4>,3|C<3>,3|H<1>}	120.3870	0.000	1	120.3870	0.000	1	120.3870	0.000	1	120.3870	0.000	1	120.3870	0.000	1	126.6983	31.560	3
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5,5]	C[5,5a]	4:3:3:	4:4:3:3:	3:3:3:	C[4,5,5]-4:C[5,5a]-3:C[5a]-3:	C[4,5,5]-4:C[4,5,5]-4:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:N[5a]-3:	C[5](C[4,5,5]C[4,5,5]2C[5,5a])(C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])	C[4,5,5](C[4,5,5]C[4,5,5]C[5,5a]C[5])2(C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C[5a])	C[5,5a](C[5,5a]C[4,5,5]C[5a])(C[5]C[4,5,5]C[5a])(N[5a]C[5a]Ni)	C[5](C[4,5,5]C[4,5,5]2C[5,5a])(C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a]){1|Ni<4>,1|C<4>,1|H<1>,9|C<3>}	C[4,5,5](C[4,5,5]C[4,5,5]C[5,5a]C[5])2(C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C[5a]){10|C<3>,1|H<1>,3|N<3>}	C[5,5a](C[5,5a]C[4,5,5]C[5a])(C[5]C[4,5,5]C[5a])(N[5a]C[5a]Ni){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	108.5625	0.391	2	108.5625	0.153	2	108.5625	0.153	2	108.5625	0.153	2	108.5625	0.153	2	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5,5]	C[5,6a]	4:3:1:	4:4:4:3:	3:3:3:	C[4,5,5]-4:C[5,6a]-3:O-1:	C[4,5,5,6]-4:C[4]-4:C[5]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[4,5,5]C[4,5,5,6]C[4]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[4,5,5](C[4,5,5,6]C[5,6a]C[4,6]O[5,6])(C[4]C[4,6]HH)(C[5]C[5,6]HH)(C[5]C[5,6a]O)	C[5,6a](C[5,6a]C[4,5,5,6]C[6a])(C[5]C[4,5,5]O)(C[6a]C[6a]H)	C[5](C[4,5,5]C[4,5,5,6]C[4]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[4,5,5](C[4,5,5,6]C[5,6a]C[4,6]O[5,6])(C[4]C[4,6]HH)(C[5]C[5,6]HH)(C[5]C[5,6a]O){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[4,5,5,6]C[6a])(C[5]C[4,5,5]O)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	106.3860	0.000	1	106.3860	0.000	1	106.3860	0.000	1	106.3860	0.000	1	106.3860	0.000	1	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	3:4:1:	4:3:3:3:	3:3:3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]C)(O)	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]C)(O){2|H<1>,4|C<3>}	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO){5|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H){3|H<1>,4|C<3>}	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	3:4:1:	4:4:3:1:	3:3:3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O){2|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl){1|Cl<1>,5|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	106.1260	0.190	2	106.1260	0.036	2	106.1260	0.036	2	106.8284	0.292	22	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	3:4:1:	4:4:3:1:	3:3:3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[6a]C[6a]Cl)(C[5]C[4,5]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O){3|Cl<1>,1|C<4>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl){1|Cl<1>,5|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[6a]C[6a]Cl)(C[5]C[4,5]O){4|Cl<1>,1|C<3>,2|C<4>}	105.9340	0.000	1	105.9340	0.000	1	105.9340	0.000	1	106.8284	0.292	22	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	3:4:1:	4:4:3:1:	3:3:3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]H)(C[5]C[5,6a]O)(H)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O){1|C<4>,2|H<1>,4|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]H)(C[5]C[5,6a]O)(H){1|O<1>,7|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	106.9963	0.513	15	106.9963	0.263	15	106.9494	0.224	19	106.8284	0.292	22	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	3:4:1:	4:4:3:1:	3:3:3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])2(C[5]C[5,6a]O)(H)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O){1|C<4>,1|H<1>,5|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])2(C[5]C[5,6a]O)(H){1|H<1>,9|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	106.7735	0.249	4	106.7735	0.062	4	106.9494	0.224	19	106.8284	0.292	22	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	4:3:1:	3:4:3:2:	3:3:3:	C[4,5]-4:C[5,6a]-3:O-1:	C[4,6]-3:C[4]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O)	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[4,5]O)(C[6a]C[6a]H)	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a]){1|H<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[4,5]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	105.3930	0.000	1	105.3930	0.000	1	105.3930	0.000	1	105.3930	0.000	1	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	4:3:1:	4:4:3:2:	3:3:3:	C[4,5]-4:C[5,6a]-3:O-1:	C[4,6]-4:C[4]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O)	C[4,5](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[4,5]O)(C[6a]C[6a]H)	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,3|C<3>,4|H<1>}	C[4,5](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a]){1|H<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[4,5]O)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	105.2080	0.000	1	105.2080	0.000	1	105.2080	0.000	1	105.2080	0.000	1	106.7128	0.453	26	106.8291	0.644	29
818	478	727	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6a]	4:3:2:	3:4:3:2:	3:3:3:	C[4,5]-4:C[5,6a]-3:N-2:	C[4,6]-3:C[4]-4:C[5]-3:O[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(NN)	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]N)(O[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[4,5]N)(C[6a]C[6a]H)	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(NN){1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]N)(O[5]C[5,6a]){1|H<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[6a]O[5])(C[5]C[4,5]N)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	106.1990	0.000	1	106.1990	0.000	1	106.1990	0.000	1	106.1990	0.000	1	106.7128	0.453	26	106.8291	0.644	29
818	478	762	0:SP2_SP2_SP3	C[5,6]	C[4,5]	C[6]	4:3:3:	4:3:3:3:	3:3:1:	C[4,5]-4:C[5,6]-3:C[6]-3:	C[4,5]-4:C[5,6]-3:C[4]-3:C[6a]-3:	C[6,6a]-3:C[5,6]-3:O-1:	C[5,6](C[4,5]C[4,5]C[6a]C[4])(C[5,6]C[6]O[5])(C[6]C[6,6a]O)	C[4,5](C[4,5]C[6a]C[4]O[5])(C[5,6]C[5,6]C[6])(C[4]C[6a]C[4])(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[4,5]C[5,6])(O)	C[5,6](C[4,5]C[4,5]C[6a]C[4])(C[5,6]C[6]O[5])(C[6]C[6,6a]O){1|O<1>,7|C<3>}	C[4,5](C[4,5]C[6a]C[4]O[5])(C[5,6]C[5,6]C[6])(C[4]C[6a]C[4])(C[6a]C[6a]2){1|O<1>,2|H<1>,9|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[4,5]C[5,6])(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	129.1510	0.000	1	129.1510	0.000	1	129.1510	0.000	1	129.1510	0.000	1	129.1510	0.000	1	129.1510	0.000	1
818	478	762	6:SP2_SP2_SP3	C[5,6]	C[4,5,6]	C[6]	4:3:3:	3:4:3:4:	3:3:1:	C[4,5,6]-4:C[6]-3:N[5]-3:	C[6,6a]-3:C[4,5]-4:C[5,6]-3:C[4]-4:	C[5,6]-3:C[6]-3:H-1:	C[5,6](C[4,5,6]C[6,6a]C[4,5]C[4])(C[6]C[6]H)(N[5]C[5]C)	C[4,5,6](C[6,6a]C[6,6a]C[6a])(C[4,5]C[4]C[5]H)(C[5,6]C[6]N[5])(C[4]C[4]HH)	C[6](C[5,6]C[4,5,6]N[5])(C[6]C[6,6a]O)(H)	C[5,6](C[4,5,6]C[6,6a]C[4,5]C[4])(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[4,5,6](C[6,6a]C[6,6a]C[6a])(C[4,5]C[4]C[5]H)(C[5,6]C[6]N[5])(C[4]C[4]HH){4|C<3>,6|H<1>}	C[6](C[5,6]C[4,5,6]N[5])(C[6]C[6,6a]O)(H){3|C<3>,3|C<4>}	123.0560	0.000	1	123.0560	0.000	1	123.0560	0.000	1	123.0560	0.000	1	122.9690	0.015	2	122.9690	0.015	2
818	478	762	6:SP2_SP2_SP3	C[5,6]	C[4,5,6]	C[6]	4:3:3:	4:3:3:3:	3:3:1:	C[4,5,6]-4:C[6]-3:C[5]-3:	C[4,6]-4:C[5,6]-3:C[4]-3:C[5]-3:	C[6,6a]-3:C[5,6]-3:H-1:	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[6]C[6,6a]H)(C[5]N[5]O)	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[4,5,6]C[5])(H)	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[6]C[6,6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[4,5,6]C[5])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	122.8820	0.000	1	122.8820	0.000	1	122.8820	0.000	1	122.8820	0.000	1	122.9690	0.015	2	122.9690	0.015	2
818	478	786	5:SP2_SP3_SP3	C[5]	C[4,5]	B[5]	4:4:3:	3:4:3:3:	3:3:3:3:	C[4,5]-4:B[5]-4:N[6]-3:	C[4,5]-3:B[4]-4:C[5]-3:N[6]-3:	C[5]-3:C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4,5]B[4]N[6])(B[5]C[6a]2C[5])(N[6]C[6]2)	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2)	B[5](C[5]C[4,5]N[6])2(C[6a]C[6a]2)2	C[5](C[4,5]C[4,5]B[4]N[6])(B[5]C[6a]2C[5])(N[6]C[6]2){1|N<3>,1|N<4>,2|F<1>,4|C<3>,4|C<4>,4|H<1>}	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2){1|N<3>,2|C<3>,4|H<1>,6|C<4>}	B[5](C[5]C[4,5]N[6])2(C[6a]C[6a]2)2{1|B<4>,1|N<3>,1|N<4>,4|C<3>,8|C<4>}	106.3900	0.000	1	106.3900	0.000	1	106.3900	0.000	1	106.3900	0.000	1	106.3900	0.000	1	106.3900	0.000	1
818	478	790	0:SP2_SP-NON_SP3	C[5]	C[4,5]	Cl	4:2:1:	4:3:3:2:	3:	C[4,5]-4:N[5]-2:Cl-1:	C[4]-4:N[4]-3:C[5]-3:S[5]-2:	C[5]-3:	C[5](C[4,5]C[4]N[4]S[5])(N[5]S[5])(Cl)	C[4,5](C[4]C[6a]C[4]Cl)(N[4]C[6a]C[4])(C[5]N[5]Cl)(S[5]S[5])	Cl(C[5]C[4,5]N[5])	C[5](C[4,5]C[4]N[4]S[5])(N[5]S[5])(Cl){1|Cl<1>,3|C<3>}	C[4,5](C[4]C[6a]C[4]Cl)(N[4]C[6a]C[4])(C[5]N[5]Cl)(S[5]S[5]){1|O<1>,4|C<3>}	Cl(C[5]C[4,5]N[5])	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	119.0810	10.071	2	119.0810	10.071	2
818	478	790	0:SP2_SP-NON_SP3	C[5]	C[4,5]	Cl	4:3:1:	4:4:3:2:	3:	C[4,5]-4:C[5]-3:Cl-1:	C[4,4]-4:C[4,5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[4,5]C[4,4]C[4,5]O)(C[5]C[5]Cl)(Cl)	C[4,5](C[4,4]C[4,4]C[4]Cl)(C[4,5]C[4,4]C[5]H)(C[5]C[5]Cl)(OC)	Cl(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,4]C[4,5]O)(C[5]C[5]Cl)(Cl){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[4,5](C[4,4]C[4,4]C[4]Cl)(C[4,5]C[4,4]C[5]H)(C[5]C[5]Cl)(OC){2|Cl<1>,1|C<3>,3|O<2>}	Cl(C[5]C[4,5]C[5])	121.3250	0.000	1	121.3250	0.000	1	121.3250	0.000	1	121.3250	0.000	1	119.0810	10.071	2	119.0810	10.071	2
818	478	818	0:SP2_SP2_SP3	C[5,5]	C[4,5,5,6]	C[5]	4:4:3:	4:4:3:4:	3:2:2:	C[4,5,5,6]-4:C[5,5,4x6]-4:C[5]-3:	C[4,4,5,6,6]-4:C[4,5,4x6]-4:C[5,5]-3:C-4:	C[5,5]-3:S[5]-2:S[5]-2:	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,4x6]C)(C[5,5,4x6]C[4,5,4x6]C[5,5x6]C)(C[5]S[5]2)	C[4,5,5,6](C[4,4,5,6,6]C[4,4,3x6]C[4,5,4x6]C[6a])(C[4,5,4x6]C[4,4,3x6]C[5,5x6]H)(C[5,5]C[5,5,4x6]C[5])(CH3)	C[5](C[5,5]C[4,5,5,6]C[5,5,4x6])(S[5]C[5,6a])2	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,4x6]C)(C[5,5,4x6]C[4,5,4x6]C[5,5x6]C)(C[5]S[5]2){2|H<1>,3|C<4>,4|C<3>}	C[4,5,5,6](C[4,4,5,6,6]C[4,4,3x6]C[4,5,4x6]C[6a])(C[4,5,4x6]C[4,4,3x6]C[5,5x6]H)(C[5,5]C[5,5,4x6]C[5])(CH3){2|H<1>,2|S<2>,3|C<3>,3|C<4>}	C[5](C[5,5]C[4,5,5,6]C[5,5,4x6])(S[5]C[5,6a])2{2|C<3>,6|C<4>}	129.7950	0.000	1	129.7950	0.000	1	129.7950	0.000	1	129.7950	0.000	1	129.7950	0.000	1	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5,6,6]	C[4,6,6]	C[5]	4:4:3:	3:4:4:1:	3:4:1:	C[5,6,6]-4:C[4,6,6]-4:C[5]-3:	C[5,6,6]-3:C[4,6]-4:C[4,6]-4:H-1:	C[5,6,6]-3:S[5]-4:H-1:	C[5,6,6](C[5,6,6]C[6,6]C[5]H)(C[4,6,6]C[4,6]2H)(C[5]S[5]H)	C[4,6,6](C[5,6,6]C[5,6,6]C[5])(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C[5](C[5,6,6]C[4,6,6]C[5,6,6])(S[5]C[5]OO)(H)	C[5,6,6](C[5,6,6]C[6,6]C[5]H)(C[4,6,6]C[4,6]2H)(C[5]S[5]H){1|C<3>,2|O<1>,3|C<4>,5|H<1>}	C[4,6,6](C[5,6,6]C[5,6,6]C[5])(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5,6,6]C[4,6,6]C[5,6,6])(S[5]C[5]OO)(H){1|C<3>,3|C<4>,3|H<1>}	127.8535	1.446	2	127.8535	2.091	2	127.8535	2.091	2	127.8535	2.091	2	132.5146	18.806	5	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5,6,6]	C[4,6,6]	C[5]	4:4:3:	4:4:3:1:	3:3:4:	C[4,5,6,6]-4:C[4,6,6]-4:C[5]-3:	C[4,6,6]-4:C[4,6,6]-4:C[5,6,6]-3:H-1:	C[5,6,6]-3:C[5]-3:C-4:	C[5,6,6](C[4,5,6,6]C[4,5,6,6]C[4,6,6]O[5])(C[4,6,6]C[4,6,6]2H)(C[5]C[5]C)	C[4,6,6](C[4,6,6]C[4,6,6]C[5,6,6]H)(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,5,6,6]C[5])(H)	C[5](C[5,6,6]C[4,5,6,6]C[4,6,6])(C[5]O[5]O)(CH3)	C[5,6,6](C[4,5,6,6]C[4,5,6,6]C[4,6,6]O[5])(C[4,6,6]C[4,6,6]2H)(C[5]C[5]C){1|C<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C[4,6,6](C[4,6,6]C[4,6,6]C[5,6,6]H)(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,5,6,6]C[5])(H){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C[5](C[5,6,6]C[4,5,6,6]C[4,6,6])(C[5]O[5]O)(CH3){1|H<1>,4|C<4>}	135.9370	0.344	2	135.9370	0.118	2	135.9370	0.118	2	135.9370	0.118	2	132.5146	18.806	5	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5,6,6]	C[4,6,6]	C[5]	4:4:3:	4:4:3:1:	3:4:1:	C[5,6,6]-4:C[4,6,6]-4:C[5]-3:	C[4,5,6]-4:C[4,5,6]-4:C[5,6,6]-3:H-1:	C[5,6,6]-3:C[5]-4:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[4,6,6]C[4,5,6]2H)(C[5]C[5]H)	C[4,6,6](C[4,5,6]C[4,5,5]C[5]N[6])(C[4,5,6]C[4,5,5]C[5,6]C)(C[5,6,6]C[5,6,6]C[5])(H)	C[5](C[5,6,6]C[4,6,6]C[5,6,6])(C[5]C[5]HH)(H)	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[4,6,6]C[4,5,6]2H)(C[5]C[5]H){1|N<3>,1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[4,6,6](C[4,5,6]C[4,5,5]C[5]N[6])(C[4,5,6]C[4,5,5]C[5,6]C)(C[5,6,6]C[5,6,6]C[5])(H){1|Cl<1>,1|C<3>,2|O<2>,4|H<1>,5|C<4>}	C[5](C[5,6,6]C[4,6,6]C[5,6,6])(C[5]C[5]HH)(H){1|C<3>,2|H<1>,4|C<4>}	134.9920	0.000	1	134.9920	0.000	1	134.9920	0.000	1	134.9920	0.000	1	132.5146	18.806	5	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5,6]	C[4,6]	C[5]	3:4:3:	4:4:3:1:	3:2:1:	C[5,6]-3:C[4,6]-4:C[5]-3:	C[4,6]-4:C[4,6]-4:C[5,6]-3:H-1:	C[5,6]-3:O[5]-2:O-1:	C[5,6](C[5,6]C[4,5]C[6])(C[4,6]C[4,6]2H)(C[5]O[5]O)	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H)	C[5](C[5,6]C[4,6]C[5,6])(O[5]C[4,5])(O)	C[5,6](C[5,6]C[4,5]C[6])(C[4,6]C[4,6]2H)(C[5]O[5]O){1|C<3>,4|C<4>,4|H<1>}	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[4,6]C[5,6])(O[5]C[4,5])(O){1|H<1>,5|C<4>}	127.4320	0.000	1	127.4320	0.000	1	127.4320	0.000	1	127.4320	0.000	1	127.6407	3.078	3	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5,6]	C[4,6]	C[5]	4:3:3:	4:4:3:1:	3:2:1:	C[4,6]-4:C[5,6]-3:C[5]-3:	C[4,6]-4:C[4,6]-4:C[5,6]-3:H-1:	C[5,6]-3:O[5]-2:O-1:	C[5,6](C[4,6]C[4,6]2H)(C[5,6]C[5]C[6])(C[5]O[5]O)	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H)	C[5](C[5,6]C[4,6]C[5,6])(O[5]C[5])(O)	C[5,6](C[4,6]C[4,6]2H)(C[5,6]C[5]C[6])(C[5]O[5]O){2|C<3>,2|C<4>,4|H<1>}	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[4,6]C[5,6])(O[5]C[5])(O){1|C<3>,1|H<1>,3|C<4>}	126.0000	0.000	1	126.0000	0.000	1	126.0000	0.000	1	126.0000	0.000	1	127.6407	3.078	3	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5,6]	C[4,6]	C[5]	4:4:3:	3:4:3:1:	3:3:4:	C[4,6]-4:C[5,6]-4:C[5]-3:	C[5,6]-3:C[4,6]-4:N[4]-3:H-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[4,6]C[4,6]N[4]H)(C[5,6]C[5]C[6]H)(C[5]C[5]C)	C[4,6](C[5,6]C[5,6]C[5])(C[4,6]C[4]N[6]H)(N[4]C[6a]C[4])(H)	C[5](C[5,6]C[4,6]C[5,6])(C[5]C[5]O)(CH3)	C[5,6](C[4,6]C[4,6]N[4]H)(C[5,6]C[5]C[6]H)(C[5]C[5]C){1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C[4,6](C[5,6]C[5,6]C[5])(C[4,6]C[4]N[6]H)(N[4]C[6a]C[4])(H){1|H<1>,1|O<1>,1|S<4>,3|C<3>,3|C<4>}	C[5](C[5,6]C[4,6]C[5,6])(C[5]C[5]O)(CH3){1|N<3>,2|C<4>,4|H<1>}	129.4900	0.000	1	129.4900	0.000	1	129.4900	0.000	1	129.4900	0.000	1	127.6407	3.078	3	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5]	C[4]	C[5]	2:4:3:	3:4:4:1:	3:3:1:	O[5]-2:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:C[5]-3:H-1:	C[5](O[5]C[5,6,6])(C[4]C[4]2H)(C[5]C[5]H)	C[4](C[5]C[5]O[5])(C[4]C[4]CC)(C[4]C[4]HH)(H)	C[5](C[5]C[5,6,6]O)(C[5]C[4]O[5])(H)	C[5](O[5]C[5,6,6])(C[4]C[4]2H)(C[5]C[5]H){1|O<1>,2|H<1>,5|C<4>}	C[4](C[5]C[5]O[5])(C[4]C[4]CC)(C[4]C[4]HH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6,6]O)(C[5]C[4]O[5])(H){1|H<1>,4|C<4>}	131.3395	0.322	2	131.3395	0.104	2	131.3395	0.104	2	131.3395	0.104	2	128.5615	5.366	8	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5]	C[4]	C[5]	3:4:3:	3:4:4:1:	3:2:1:	N[5]-3:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:S[5]-2:H-1:	C[5](N[5]C[5]C[6])(C[4]C[4]2H)(C[5]S[5]H)	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H)	C[5](C[5]C[4]N[5])(S[5]C[5])(H)	C[5](N[5]C[5]C[6])(C[4]C[4]2H)(C[5]S[5]H){1|S<1>,3|C<4>,5|H<1>}	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	C[5](C[5]C[4]N[5])(S[5]C[5])(H){1|H<1>,1|S<1>,3|C<4>}	127.1850	0.000	1	127.1850	0.000	1	127.1850	0.000	1	127.1850	0.000	1	128.5615	5.366	8	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5]	C[4]	C[5]	3:4:3:	3:4:4:1:	4:3:3:	C[5,6a]-3:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]2H)(C[5]C[5]C)	C[4](C[5]C[5,6a]C[5])(C[4]C[4]HH)2(H)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[4])(CC[6a]C[4])	C[5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]2H)(C[5]C[5]C){1|C<2>,1|C<4>,3|C<3>,5|H<1>}	C[4](C[5]C[5,6a]C[5])(C[4]C[4]HH)2(H){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[4])(CC[6a]C[4]){1|H<1>,2|C<4>,4|C<3>}	129.7320	0.000	1	129.7320	0.000	1	129.7320	0.000	1	129.7320	0.000	1	128.5615	5.366	8	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5]	C[4]	C[5]	4:3:3:	3:4:4:1:	3:2:1:	C[4]-4:C[5]-3:N[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:S[5]-2:H-1:	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]C)	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H)	C[5](C[5]C[4]N[5])(S[5]C[5])(H)	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]C){1|C<4>,1|S<1>,4|H<1>}	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	C[5](C[5]C[4]N[5])(S[5]C[5])(H){1|H<1>,1|S<1>,3|C<4>}	127.2530	0.000	1	127.2530	0.000	1	127.2647	5.791	3	127.2647	5.791	3	128.5615	5.366	8	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5]	C[4]	C[5]	4:3:3:	3:4:4:1:	3:2:1:	C[4]-4:C[5]-3:N[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5]-3:S[5]-2:H-1:	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]H)	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H)	C[5](C[5]C[4]N[5])(S[5]C[5])(H)	C[5](C[4]C[4]2H)(C[5]S[5]H)(N[5]C[5]H){1|C<4>,1|N<2>,4|H<1>}	C[4](C[5]C[5]N[5])(C[4]C[4]HH)2(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5](C[5]C[4]N[5])(S[5]C[5])(H){1|N<2>,2|C<4>,2|H<1>}	127.2705	3.403	2	127.2705	11.582	2	127.2647	5.791	3	127.2647	5.791	3	128.5615	5.366	8	129.6342	11.349	17
818	478	818	0:SP2_SP2_SP3	C[5]	C[4]	C[5]	4:4:3:	4:4:3:1:	3:3:1:	C[4]-4:C[5]-4:C[5]-3:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4]C[4,5]2H)(C[5]C[5]HH)(C[5]C[5]H)	C[4](C[4,5]C[4,5,5]C[5]H)2(C[5]C[5]2)(H)	C[5](C[5]C[4]C[5])(C[5]C[5]O)(H)	C[5](C[4]C[4,5]2H)(C[5]C[5]HH)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[4](C[4,5]C[4,5,5]C[5]H)2(C[5]C[5]2)(H){1|O<2>,2|C<3>,3|C<4>,6|H<1>}	C[5](C[5]C[4]C[5])(C[5]C[5]O)(H){2|C<4>,5|H<1>}	127.1020	0.000	1	127.1020	0.000	1	127.1020	0.000	1	127.1020	0.000	1	128.5615	5.366	8	129.6342	11.349	17
818	478	818	5:SP2_SP2_SP3	C[5,5]	C[4,5,5]	C[5,5]	4:3:1:	4:4:3:2:	4:3:2:	C[4,5,5]-4:C[5,5]-3:H-1:	C[4,5]-4:C[4,5]-4:C[5,5]-3:O-2:	C[4,5,5]-4:C[5,5]-3:O-2:	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]O)(H)	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]H)(OC[6a])	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]H)(OC[6a])	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]O)(H){1|H<1>,4|F<1>}	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]H)(OC[6a]){1|H<1>,1|O<2>}	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]H)(OC[6a]){1|O<2>,4|F<1>}	104.6125	1.181	4	104.6125	1.394	4	104.6125	1.394	4	104.6125	1.394	4	105.2365	2.355	8	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,5]	C[4,5,5]	C[5,5]	4:3:2:	4:4:3:1:	4:3:1:	C[4,5,5]-4:C[5,5]-3:O-2:	C[4,5]-4:C[4,5]-4:C[5,5]-3:H-1:	C[4,5,5]-4:C[5,5]-3:H-1:	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]H)(OC[6a])	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]O)(H)	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]O)(H)	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]H)(OC[6a]){1|O<2>,4|F<1>}	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]O)(H){1|H<1>,1|O<2>}	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]O)(H){1|H<1>,4|F<1>}	105.8605	1.750	4	105.8605	3.062	4	105.8605	3.062	4	105.8605	3.062	4	105.2365	2.355	8	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6,6]	C[4,5,6,6]	C[5]	4:4:3:	4:4:3:2:	3:3:4:	C[4,5,6,6]-4:C[4,6,6]-4:C[5]-3:	C[4,5,6,6]-4:C[4,6,6]-4:C[5,6,6]-3:O[5]-2:	C[5,6,6]-3:C[5]-3:C-4:	C[5,6,6](C[4,5,6,6]C[4,5,6,6]C[4,6,6]O[5])(C[4,6,6]C[4,6,6]2H)(C[5]C[5]C)	C[4,5,6,6](C[4,5,6,6]C[4,6,6]C[5,6,6]O[5])(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,6,6]C[5])(O[5]C[5])	C[5](C[5,6,6]C[4,5,6,6]C[4,6,6])(C[5]O[5]O)(CH3)	C[5,6,6](C[4,5,6,6]C[4,5,6,6]C[4,6,6]O[5])(C[4,6,6]C[4,6,6]2H)(C[5]C[5]C){1|C<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C[4,5,6,6](C[4,5,6,6]C[4,6,6]C[5,6,6]O[5])(C[4,6,6]C[4,6,6]O[6,6]H)(C[5,6,6]C[4,6,6]C[5])(O[5]C[5]){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6,6]C[4,5,6,6]C[4,6,6])(C[5]O[5]O)(CH3){1|H<1>,4|C<4>}	109.4745	0.241	2	109.4745	0.058	2	109.4745	0.058	2	109.4745	0.058	2	109.4745	0.058	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	C[5,6]	4:3:4:	4:4:3:1:	4:3:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[4,3x5,6]-4:C[4,3x5,6]-4:C[5,6]-3:H-1:	C[3x5,6,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3)	C[4,5,5,6](C[4,3x5,6]C[3x5,6,6]C[4,5,5,6]C)2(C[5,6]C[5,6]C)(H)	C[5,6](C[3x5,6,6]C[3x5,6,6]C[4,3x5,6]H)(C[5,6]C[4,5,5,6]C)(CC3)	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3){1|H<1>,4|C<4>}	C[4,5,5,6](C[4,3x5,6]C[3x5,6,6]C[4,5,5,6]C)2(C[5,6]C[5,6]C)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[3x5,6,6]C[3x5,6,6]C[4,3x5,6]H)(C[5,6]C[4,5,5,6]C)(CC3){1|C<3>,2|H<1>,3|C<4>}	105.8120	0.000	1	105.8120	0.000	1	105.8120	0.000	1	105.8120	0.000	1	107.8762	1.460	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[3,4,5,6]-4:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3){1|C<3>,1|P<4>,3|C<4>}	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|W<6>,2|C<4>}	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3){1|H<1>,1|P<4>,3|C<4>}	107.6685	0.145	2	107.6685	0.021	2	108.0275	0.272	4	108.2890	0.546	5	107.8762	1.460	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[3,4,5,6]-4:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3){1|H<1>,1|P<4>,3|C<4>}	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|W<6>,2|C<4>}	C[5,6](C[4,5,5,6]C[3,4,5,6]C[4,4,5,5]C)(C[5,6]C[4,5,5,6]C)(CH3){1|C<3>,1|P<4>,3|C<4>}	108.3865	0.530	2	108.3865	0.281	2	108.0275	0.272	4	108.2890	0.546	5	107.8762	1.460	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	P[4,5,5,6]-4:C[4,3x5]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,5,6]P[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3)	C[4,5,5,6](P[4,5,5,6]P[5,5,6]P[4,5]W)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[3x5,6]C[4,3x5]P[5,5,6]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[5,6](C[4,5,5,6]P[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3){1|P<3>,1|P<4>,1|W<6>,2|C<4>}	C[4,5,5,6](P[4,5,5,6]P[5,5,6]P[4,5]W)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3){1|W<6>,2|C<4>,2|H<1>}	C[5,6](C[3x5,6]C[4,3x5]P[5,5,6]C)(C[5,6]C[4,5,5,6]C)(CH3){1|H<1>,1|P<3>,1|P<4>,1|W<6>,2|C<4>}	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	108.2890	0.546	5	107.8762	1.460	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:P[4,6]-4:C[5,6]-3:C-4:	C[3,5,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,6]C[3,4,5]P[4,6]C)(C[5,6]C[3,5,6]C)(CH3)	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[3,5,6]C[3,4,5]P[3,4,6]C)(C[5,6]C[4,5,6]C)(CH3)	C[5,6](C[4,5,6]C[3,4,5]P[4,6]C)(C[5,6]C[3,5,6]C)(CH3){1|P<4>,1|W<6>,3|C<4>}	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,2|C<3>,3|C<4>}	C[5,6](C[3,5,6]C[3,4,5]P[3,4,6]C)(C[5,6]C[4,5,6]C)(CH3){1|P<4>,1|W<6>,2|C<4>}	110.5980	0.000	1	110.5980	0.000	1	110.5980	0.000	1	111.2125	0.755	2	111.2125	0.755	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:Si[4,6]-4:C[5,6]-3:C-4:	C[3,5,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,6]C[3,4,5]Si[4,6]C)(C[5,6]C[3,5,6]C)(CH3)	C[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3)	C[5,6](C[4,5,6]C[3,4,5]Si[4,6]C)(C[5,6]C[3,5,6]C)(CH3){1|Cl<1>,1|Si<4>,1|N<3>,2|C<4>}	C[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3){1|N<3>,2|C<4>}	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3){1|Si<4>,1|N<3>,2|C<4>}	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.2125	0.755	2	111.2125	0.755	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,6]	C[5]	4:3:3:	4:3:3:3:	3:3:1:	C[4,5,6]-4:C[6]-3:C[5]-3:	C[4,6]-4:C[5,6]-3:C[4]-3:C[5]-3:	C[5,6]-3:N[5]-3:O-1:	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[6]C[6,6a]H)(C[5]N[5]O)	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O)	C[5](C[5,6]C[4,5,6]C[6])(N[5]C[5]C)(O)	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[6]C[6,6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,6]C[4,5,6]C[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	108.3890	0.000	1	108.3890	0.000	1	108.3890	0.000	1	108.3890	0.000	1	109.0283	0.357	3	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5,6]	C[5]	4:4:3:	4:4:3:2:	3:3:4:	C[4,5,6]-4:C[6]-4:C[5]-3:	C[4,5,6]-4:C[4,6]-4:C[5,6]-3:O[5]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[4,5,6]C[4,5,6]C[4,6]O[5])(C[6]C[5,6]HH)(C[5]C[5]C)	C[4,5,6](C[4,5,6]C[4,6]C[5,6]O[5])(C[4,6]C[4,6]C[5,6]H)(C[5,6]C[5]C[6])(O[5]C[5])	C[5](C[5,6]C[4,5,6]C[6])(C[5]O[5]O)(CH3)	C[5,6](C[4,5,6]C[4,5,6]C[4,6]O[5])(C[6]C[5,6]HH)(C[5]C[5]C){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[4,5,6](C[4,5,6]C[4,6]C[5,6]O[5])(C[4,6]C[4,6]C[5,6]H)(C[5,6]C[5]C[6])(O[5]C[5]){1|O<1>,2|C<3>,3|H<1>,6|C<4>}	C[5](C[5,6]C[4,5,6]C[6])(C[5]O[5]O)(CH3){2|H<1>,3|C<4>}	109.3480	0.318	2	109.3480	0.101	2	109.3480	0.101	2	109.3480	0.101	2	109.0283	0.357	3	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5]	C[5,6]	4:3:3:	4:3:3:3:	3:3:2:	C[4,5]-4:C[5,6]-3:C[6]-3:	C[4,5]-4:C[5,6]-3:C[4]-3:C[6a]-3:	C[5,6]-3:C[6]-3:O[5]-2:	C[5,6](C[4,5]C[4,5]C[6a]C[4])(C[5,6]C[6]O[5])(C[6]C[6,6a]O)	C[4,5](C[4,5]C[6a]C[4]O[5])(C[5,6]C[5,6]C[6])(C[4]C[6a]C[4])(C[6a]C[6a]2)	C[5,6](C[5,6]C[4,5]C[6])(C[6]C[6,6a]O)(O[5]C[4,5])	C[5,6](C[4,5]C[4,5]C[6a]C[4])(C[5,6]C[6]O[5])(C[6]C[6,6a]O){1|O<1>,7|C<3>}	C[4,5](C[4,5]C[6a]C[4]O[5])(C[5,6]C[5,6]C[6])(C[4]C[6a]C[4])(C[6a]C[6a]2){1|O<1>,2|H<1>,9|C<3>}	C[5,6](C[5,6]C[4,5]C[6])(C[6]C[6,6a]O)(O[5]C[4,5]){1|O<1>,6|C<3>}	109.8510	0.000	1	109.8510	0.000	1	109.8510	0.000	1	109.8510	0.000	1	109.4650	0.298	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5,6]	C[4,5]	C[5,6]	4:3:4:	4:3:4:2:	3:3:3:	C[4,5]-4:C[5,6]-3:C[6]-4:	C[4,5]-4:C[5,6]-3:C[4]-4:O[5]-2:	C[5,6]-3:C[5]-3:C[6]-3:	C[5,6](C[4,5]C[4,5]C[4]O[5])(C[5,6]C[5]C[6])(C[6]C[6]HH)	C[4,5](C[4,5]C[5,6]C[4]O[5])(C[5,6]C[5,6]C[6])(C[4]C[4]CH)(O[5]C[5])	C[5,6](C[5,6]C[4,5]C[6])(C[5]O[5]O)(C[6]C[6]H)	C[5,6](C[4,5]C[4,5]C[4]O[5])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[4,5](C[4,5]C[5,6]C[4]O[5])(C[5,6]C[5,6]C[6])(C[4]C[4]CH)(O[5]C[5]){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[4,5]C[6])(C[5]O[5]O)(C[6]C[6]H){3|C<4>,3|H<1>}	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	109.4650	0.298	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,5]	C[5]	4:3:1:	4:4:4:3:	3:2:1:	C[4,5,5]-4:C[5]-3:H-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H)	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H)	C[5](C[5]C[4,5,5]H)(S[5]C[4,5])(H)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H){1|H<1>,2|C<3>,4|C<4>}	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H){1|C<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[4,5,5]H)(S[5]C[4,5])(H){1|H<1>,3|C<4>}	114.1810	0.000	1	114.1810	0.000	1	114.1810	0.000	1	114.1810	0.000	1	115.6170	4.124	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,5]	C[5]	4:3:1:	4:4:4:3:	3:4:1:	C[4,5,5]-4:C[5]-3:H-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:S[5]-4:H-1:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H)	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H)	C[5](C[5]C[4,5,5]H)(S[5]C[4,5]OO)(H)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H){1|H<1>,2|C<3>,2|O<1>,4|C<4>}	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H){1|C<3>,1|S<2>,2|C<4>,3|H<1>,3|O<1>}	C[5](C[5]C[4,5,5]H)(S[5]C[4,5]OO)(H){1|H<1>,3|C<4>}	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	115.6170	4.124	2	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,6]	C[5]	4:3:3:	4:3:3:4:	3:2:3:	C[4,5,6]-4:C[5]-3:C[6a]-3:	C[4,5,6]-4:C[5]-3:C[6]-3:C[4]-4:	C[5]-3:O[5]-2:C[6a]-3:	C[5](C[4,5,6]C[4,5,6]C[4]C[6])(C[5]C[6a]O[5])(C[6a]C[6a]2)	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[6]C[6a]C[6])(C[4]C[4]HH)	C[5](C[5]C[4,5,6]C[6a])(O[5]C[4,5,6])(C[6a]C[6a]2)	C[5](C[4,5,6]C[4,5,6]C[4]C[6])(C[5]C[6a]O[5])(C[6a]C[6a]2){1|C<4>,4|H<1>,7|C<3>}	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[6]C[6a]C[6])(C[4]C[4]HH){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5]C[4,5,6]C[6a])(O[5]C[4,5,6])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	108.1410	0.000	1	108.1410	0.000	1	108.1410	0.000	1	108.1410	0.000	1	109.5467	1.533	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,6]	C[5]	4:3:3:	4:3:4:2:	3:3:2:	C[4,5,6]-4:C[5]-3:C[6a]-3:	C[4,5,6]-4:C[5]-3:C[4]-4:O[6]-2:	C[5]-3:C[5a]-3:O[5]-2:	C[5](C[4,5,6]C[4,5,6]C[4]O[6])(C[5]C[5a]O[5])(C[6a]C[6a]2)	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[4]C[4]HH)(O[6]C[5,6])	C[5](C[5]C[4,5,6]C[6a])(C[5a]C[5a]S[5a])(O[5]C[4,5,6])	C[5](C[4,5,6]C[4,5,6]C[4]O[6])(C[5]C[5a]O[5])(C[6a]C[6a]2){1|S<2>,2|C<4>,4|C<3>,4|H<1>}	C[4,5,6](C[4,5,6]C[4]C[6]O[5])(C[5]C[6a]C[5])(C[4]C[4]HH)(O[6]C[5,6]){3|H<1>,6|C<3>}	C[5](C[5]C[4,5,6]C[6a])(C[5a]C[5a]S[5a])(O[5]C[4,5,6]){1|H<1>,1|O<2>,3|C<4>,4|C<3>}	107.9910	0.000	1	107.9910	0.000	1	107.9910	0.000	1	107.9910	0.000	1	109.5467	1.533	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,6]	C[5]	4:3:3:	4:4:3:3:	3:2:4:	C[4,5,6]-4:C[5]-3:C-3:	C[4,5,6]-4:C[3,4]-4:C[6]-3:C[5]-3:	C[5]-3:O[5]-2:C-4:	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO)	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C)	C[5](C[5]C[4,5,6]C)(O[5]C[4,5,6])(CH3)	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO){1|O<1>,2|C<3>,3|C<4>}	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[5]C[4,5,6]C)(O[5]C[4,5,6])(CH3){2|C<3>,2|C<4>}	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	109.5467	1.533	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,6]	C[5]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,6]-4:C[5]-3:C-4:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[5]-3:C-4:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3)	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Cl)(C[5]C[5]C)(CH3)	C[5](C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C)(C[5]C[4,5,6]C)(CH3)	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3){1|Cl<1>,1|P<3>,4|C<4>}	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Cl)(C[5]C[5]C)(CH3){1|C<3>,5|C<4>}	C[5](C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C)(C[5]C[4,5,6]C)(CH3){1|P<3>,1|P<4>,5|C<4>}	110.5310	0.000	1	110.5310	0.000	1	110.5760	0.037	3	110.5760	0.037	3	109.5467	1.533	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,6]	C[5]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,6]-4:C[5]-3:C-4:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[5]-3:C-4:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3)	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Ga)(C[5]C[5]C)(CH3)	C[5](C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C)(C[5]C[4,5,6]C)(CH3)	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3){1|Ga<4>,1|P<3>,4|C<4>}	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]Ga)(C[5]C[5]C)(CH3){1|C<3>,5|C<4>}	C[5](C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C)(C[5]C[4,5,6]C)(CH3){1|P<3>,1|P<4>,5|C<4>}	110.7880	0.000	1	110.7880	0.000	1	110.5760	0.037	3	110.5760	0.037	3	109.5467	1.533	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5,6]	C[5]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,6]-4:C[5]-3:C-4:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[5]-3:C-4:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3)	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]I)(C[5]C[5]C)(CH3)	C[5](C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C)(C[5]C[4,5,6]C)(CH3)	C[5](C[4,5,6]C[4,5,5,6,6]P[4,5,3x6]C)(C[5]C[5,5,6,6]C)(CH3){1|I<1>,1|P<3>,4|C<4>}	C[4,5,6](C[4,5,5,6,6]P[4,5,5,6,6]C[5,5,6,6]C)(P[4,5,3x6]P[4,5,5,6,6]C[5,5,3x6]I)(C[5]C[5]C)(CH3){1|C<3>,5|C<4>}	C[5](C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C)(C[5]C[4,5,6]C)(CH3){1|P<3>,1|P<4>,5|C<4>}	110.4090	0.000	1	110.4090	0.000	1	110.5760	0.037	3	110.5760	0.037	3	109.5467	1.533	6	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5,6]	4:3:3:	4:3:3:3:	3:3:3:	C[4,5]-4:C[5,6]-3:C[6a]-3:	B[4,5]-4:C[5]-3:C[6a]-3:C[4]-3:	N[5,6]-3:C[5]-3:C[6]-3:	C[5](C[4,5]B[4,5]C[6a]C[4])(C[5,6]N[5,6]C[6])(C[6a]C[6a]2)	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O)	C[5,6](N[5,6]B[4,5]C[6])(C[5]C[4,5]C[6a])(C[6]C[6]H)	C[5](C[4,5]B[4,5]C[6a]C[4])(C[5,6]N[5,6]C[6])(C[6a]C[6a]2){1|O<1>,1|O<2>,3|H<1>,7|C<3>}	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O){2|H<1>,8|C<3>}	C[5,6](N[5,6]B[4,5]C[6])(C[5]C[4,5]C[6a])(C[6]C[6]H){1|O<2>,2|H<1>,6|C<3>}	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:3:2:2:	3:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[5]-3:O[4]-2:O[5]-2:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]O[4]O[5])(C[5]C[5]H)(H)	C[4,5](C[4,5]C[5,6a]2Ge[4])(C[5]C[5]H)(O[4]Ge[4])(O[5]C[5])	C[5](C[5]C[4,5]H)(C[5]O[5]O)(H)	C[5](C[4,5]C[4,5]O[4]O[5])(C[5]C[5]H)(H){1|Ge<4>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[5,6a]2Ge[4])(C[5]C[5]H)(O[4]Ge[4])(O[5]C[5]){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5]C[4,5]H)(C[5]O[5]O)(H){1|C<4>,1|O<2>}	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	109.7263	0.125	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:3:2:2:	3:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4]-4:C[5]-3:O[4]-2:O[5]-2:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4]O[4]O[5])(C[5]C[5]H)(H)	C[4,5](C[4]C[4]HO)(C[5]C[5]H)(O[4]C[4])(O[5]C[5])	C[5](C[5]C[4,5]H)(C[5]O[5]O)(H)	C[5](C[4,5]C[4]O[4]O[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[4,5](C[4]C[4]HO)(C[5]C[5]H)(O[4]C[4])(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>}	C[5](C[5]C[4,5]H)(C[5]O[5]O)(H){1|C<4>,1|O<2>}	109.5235	0.047	2	109.5235	0.002	2	109.5235	0.002	2	109.7263	0.125	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:3:3:1:	3:2:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:N[4]-3:C[5]-3:H-1:	C[5]-3:O[5]-2:H-1:	C[5](C[4,5]C[4,5]N[4]H)(C[5]O[5]H)(H)	C[4,5](C[4,5]C[6a]C[4]O[5])(N[4]C[6a]C[4])(C[5]C[5]H)(H)	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H)	C[5](C[4,5]C[4,5]N[4]H)(C[5]O[5]H)(H){3|C<3>}	C[4,5](C[4,5]C[6a]C[4]O[5])(N[4]C[6a]C[4])(C[5]C[5]H)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H){1|H<1>,1|N<3>,2|C<3>}	108.5050	0.000	1	108.5050	0.000	1	108.5050	0.000	1	108.5050	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:3:3:1:	4:3:1:	C[4,5]-4:C[5]-3:F-1:	C[4,5]-4:C[4]-3:C[5]-3:F-1:	S[5]-4:C[5]-3:F-1:	C[5](C[4,5]C[4,5]C[4]F)(C[5]S[5]F)(F)	C[4,5](C[4,5]C[4]S[5]F)(C[4]C[6a]C[4])(C[5]C[5]F)(F)	C[5](S[5]C[4,5]OO)(C[5]C[4,5]F)(F)	C[5](C[4,5]C[4,5]C[4]F)(C[5]S[5]F)(F){1|F<1>,2|C<3>,2|O<1>}	C[4,5](C[4,5]C[4]S[5]F)(C[4]C[6a]C[4])(C[5]C[5]F)(F){1|F<1>,1|H<1>,2|C<3>,2|O<1>}	C[5](S[5]C[4,5]OO)(C[5]C[4,5]F)(F){2|C<3>,2|F<1>}	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:3:3:3:	4:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[5]-3:N[4]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,5]N[4]C)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO)	C[5](C[5]C[4,5]HO)(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,5]N[4]C)(C[5]C[5]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO){1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[4,5]HO)(C[5]C[4,5]H)(H){1|H<1>,1|N<3>,2|C<3>}	109.9435	1.292	2	109.9435	1.669	2	109.9435	1.669	2	109.9435	1.669	2	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	2:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5,5]-4:C[4]-4:C[5]-3:H-1:	O[5]-2:C[5]-3:H-1:	C[5](C[4,5]C[4,5,5]C[4]H)(C[5]O[5]H)(H)	C[4,5](C[4,5,5]C[4,5]C[5]O[5])(C[4]C[4,5]C[5]H)(C[5]C[5]H)(H)	C[5](O[5]C[4,5,5])(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,5,5]C[4]H)(C[5]O[5]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[4,5](C[4,5,5]C[4,5]C[5]O[5])(C[4]C[4,5]C[5]H)(C[5]C[5]H)(H){1|C<3>,3|C<4>,4|H<1>}	C[5](O[5]C[4,5,5])(C[5]C[4,5]H)(H){1|H<1>,3|C<4>}	108.7420	0.000	1	108.7420	0.000	1	108.7420	0.000	1	108.7420	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:2:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:O[5]-2:H-1:	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H)	C[4,5](C[4,5]C[5,6a]C[5]O[4])(C[4,5]O[4]O[5]H)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H)	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[4,5](C[4,5]C[5,6a]C[5]O[4])(C[4,5]O[4]O[5]H)(C[5]C[5]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H){1|C<4>,1|O<2>,2|H<1>}	108.2530	0.000	1	108.2530	0.000	1	108.6570	0.326	2	108.7807	0.103	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:2:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:O[5]-2:H-1:	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H)	C[4,5](C[4,5]N[4,5]C[6a]C[5])(C[4,5]N[4,5]O[5]H)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H)	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[4,5](C[4,5]N[4,5]C[6a]C[5])(C[4,5]N[4,5]O[5]H)(C[5]C[5]H)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H){1|C<4>,1|N<3>,2|H<1>}	109.0610	0.000	1	109.0610	0.000	1	108.6570	0.326	2	108.7807	0.103	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:2:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:O[5]-2:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]H)(H)	C[4,5](C[4,5]O[4]O[5]C)(C[4]C[6a]O[4]C)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H)	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[4,5](C[4,5]O[4]O[5]C)(C[4]C[6a]O[4]C)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H){1|H<1>,1|O<2>,2|C<4>}	109.0170	0.030	2	109.0170	0.001	2	109.0170	0.001	2	108.7807	0.103	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:2:1:	C[4,5]-4:C[5]-3:H-1:	C[4,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:O[5]-2:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]O[5]H)(H)	C[4,5](C[4,6]C[6,6a]C[4,6]C)(C[4,5]C[4,6]O[5]H)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H)	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]O[5]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[4,5](C[4,6]C[6,6a]C[4,6]C)(C[4,5]C[4,6]O[5]H)(C[5]C[5]H)(H){2|H<1>,3|C<3>}	C[5](C[5]C[4,5]H)(O[5]C[4,5])(H){2|C<4>,2|H<1>}	108.6680	0.143	2	108.6680	0.020	2	108.6680	0.020	2	108.7807	0.103	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5,5,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5,5,6]C[4,5]H)(C[5]C[5]H)(H)	C[4,5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[5])(C[4,5]C[4,5,6]C[5]H)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]H)(C[5]C[4,5]O)(H)	C[5](C[4,5]C[4,5,5,6]C[4,5]H)(C[5]C[5]H)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[4,5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[5])(C[4,5]C[4,5,6]C[5]H)(C[5]C[5]H)(H){1|O<2>,2|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[4,5]H)(C[5]C[4,5]O)(H){2|C<4>,2|H<1>}	113.2100	0.000	1	113.2100	0.000	1	113.2100	0.000	1	110.8690	9.882	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]C)(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]H)(H){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[4,5]C)(C[5]C[4,5]H)(H){2|C<4>,2|H<1>}	112.1010	0.000	1	112.1010	0.000	1	112.1010	0.000	1	110.8690	9.882	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:O-1:	C[4,5,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5,6]C[4,5]H)(C[5]C[5]H)(O)	C[4,5](C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,5]C[4,5,5,6]C[5]H)(C[5]C[5]O)(H)	C[5](C[5]C[4,5]H)(C[5]C[4,5]O)(H)	C[5](C[4,5]C[4,5,6]C[4,5]H)(C[5]C[5]H)(O){2|C<4>,3|H<1>}	C[4,5](C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,5]C[4,5,5,6]C[5]H)(C[5]C[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[4,5]H)(C[5]C[4,5]O)(H){2|C<4>,2|H<1>}	107.2960	0.000	1	107.2960	0.000	1	107.2960	0.000	1	110.8690	9.882	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	3:3:3:	C[4,5]-4:C[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]2)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]C[5]O)(H)	C[5](C[5]C[4,5]O)2(C[5]S[5]2)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]2)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|S<2>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]C[5]O)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[4,5]O)2(C[5]S[5]2){2|H<1>,4|C<4>}	107.8880	0.523	2	107.8880	0.274	2	107.8880	0.274	2	107.8880	0.274	2	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,3x5]-4:C[4]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]H)(H)	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]H)(H)	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]H)(H){2|H<1>,4|C<4>}	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]H)(H){3|H<1>,5|C<4>}	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[4,5]H)(H){3|H<1>,4|C<4>}	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	115.3933	17.202	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,4,5]-4:C[4,5]-4:C[5]-3:H-1:	Ge[4,5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,4,5]C[4,5]H)(C[5]Ge[4,5]H)(H)	C[4,5](C[4,4,5]C[4,4,5]Ge[4,5]H)(C[4,5]C[4,4,5]C[5]H)(C[5]C[5]H)(H)	C[5](Ge[4,5]C[4,4,5]Ge[4,5]C[6a])(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,4,5]C[4,5]H)(C[5]Ge[4,5]H)(H){1|Ge<4>,1|C<4>,2|C<3>,2|H<1>}	C[4,5](C[4,4,5]C[4,4,5]Ge[4,5]H)(C[4,5]C[4,4,5]C[5]H)(C[5]C[5]H)(H){1|Ge<4>,2|C<3>,3|H<1>}	C[5](Ge[4,5]C[4,4,5]Ge[4,5]C[6a])(C[5]C[4,5]H)(H){2|C<4>,2|H<1>,4|C<3>}	120.6605	0.267	2	120.6605	0.071	2	120.6605	0.071	2	115.3933	17.202	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]ClH)(C[5]C[5]H)(H)	C[5](C[5]C[4,5]HH)(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H){1|Cl<1>,1|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]ClH)(C[5]C[5]H)(H){1|C<2>,1|O<2>,3|H<1>}	C[5](C[5]C[4,5]HH)(C[5]C[4,5]H)(H){2|C<4>,2|H<1>}	112.5190	0.000	1	112.5190	0.000	1	112.2917	0.039	3	115.3933	17.202	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]2C[4])(C[5]C[5]H)(H)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]2C[4])(C[5]C[5]H)(H){1|Y<14>,1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5](C[5]C[4,5]CH)(C[5]C[4,5]H)(H){2|C<4>,2|H<1>}	112.1780	0.028	2	112.1780	0.001	2	112.2917	0.039	3	115.3933	17.202	6	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:2:	4:3:1:	C[4,5]-4:C[5]-3:Cl-1:	C[4,4]-4:C[4,5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:Cl-1:	C[5](C[4,5]C[4,4]C[4,5]O)(C[5]C[5]Cl)(Cl)	C[4,5](C[4,4]C[4,4]C[4]Cl)(C[4,5]C[4,4]C[5]H)(C[5]C[5]Cl)(OC)	C[5](C[5]C[4,5]OO)(C[5]C[4,5]Cl)(Cl)	C[5](C[4,5]C[4,4]C[4,5]O)(C[5]C[5]Cl)(Cl){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[4,5](C[4,4]C[4,4]C[4]Cl)(C[4,5]C[4,4]C[5]H)(C[5]C[5]Cl)(OC){2|Cl<1>,1|C<3>,3|O<2>}	C[5](C[5]C[4,5]OO)(C[5]C[4,5]Cl)(Cl){1|H<1>,1|O<2>,2|C<4>}	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:4:	3:3:4:	C[4,5]-4:C[5]-3:H-1:	Si[4,5]-4:C[4,5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:C-4:	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]N[5]C)(H)	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]H)(CH3)	C[5](N[5]Si[4,5]C[6a])(C[5]C[4,5]H)(CH3)	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]N[5]C)(H){1|N<3>,2|C<3>,2|C<4>}	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]H)(CH3){3|C<3>,3|C<4>}	C[5](N[5]Si[4,5]C[6a])(C[5]C[4,5]H)(CH3){1|N<3>,2|C<3>,3|C<4>}	120.5020	0.000	1	120.5020	0.000	1	120.5020	0.000	1	113.6107	35.632	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:1:	4:4:3:4:	3:3:4:	C[4,5]-4:C[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]O)(CCHH)	C[5](C[5]C[4,5]C)(C[5]C[4,5]O)(CCHH)	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(O){1|C<3>,4|C<4>}	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]O)(CCHH){1|O<1>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]C)(C[5]C[4,5]O)(CCHH){4|C<4>}	110.1650	0.170	2	110.1650	0.029	2	110.1650	0.029	2	113.6107	35.632	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:2:	3:4:3:3:	3:3:3:	C[4,5]-4:C[5]-3:O-2:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a])(OC)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(C[5]C[5]O)(N[4]C[4]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]2)	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a])(OC){1|C<4>,7|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(C[5]C[5]O)(N[4]C[4]C){1|H<1>,1|O<1>,7|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	114.0360	0.000	1	114.0360	0.000	1	114.0360	0.000	1	114.0360	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	3:4:4:3:	3:3:1:	C[4,5]-4:C[5]-3:N-3:	C[5,6a]-3:C[4]-4:C[4]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[4,5]C[5,6a]C[4]2)(C[5]C[5,6a]H)(NCS)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(C[4]C[4]HH)(C[5]C[5]N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]N)(H)	C[5](C[4,5]C[5,6a]C[4]2)(C[5]C[5,6a]H)(NCS){1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(C[4]C[4]HH)(C[5]C[5]N){4|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]N)(H){1|H<1>,2|C<3>,2|C<4>}	111.2480	0.000	1	111.2480	0.000	1	111.2480	0.000	1	111.2480	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:3:3:1:	3:2:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-3:S[5]-2:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO)	C[4,5](C[4,5]C[4]S[5]H)(C[4]C[4]O)(C[5]C[5]C)(H)	C[5](C[5]C[4,5]C)(S[5]C[4,5])(H)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO){1|C<4>,1|H<1>,1|O<1>}	C[4,5](C[4,5]C[4]S[5]H)(C[4]C[4]O)(C[5]C[5]C)(H){2|Cl<1>,1|H<1>}	C[5](C[5]C[4,5]C)(S[5]C[4,5])(H){1|C<3>,1|C<4>,2|H<1>}	114.6790	0.000	1	114.6790	0.000	1	114.6790	0.000	1	114.6790	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:3:3:2:	3:4:1:	C[4,5]-4:C[6a]-3:C[5]-3:	C[4]-4:C[5]-3:C[4]-3:O[5]-2:	C[5]-3:C[5]-4:H-1:	C[5](C[4,5]C[4]2O[5])(C[6a]C[6a]2)(C[5]C[5]H)	C[4,5](C[4]C[5]N[4]H)(C[5]C[6a]C[5])(C[4]N[4]O)(O[5]C[5])	C[5](C[5]C[4,5]C[6a])(C[5]O[5]HH)(H)	C[5](C[4,5]C[4]2O[5])(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C[4,5](C[4]C[5]N[4]H)(C[5]C[6a]C[5])(C[4]N[4]O)(O[5]C[5]){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[4,5]C[6a])(C[5]O[5]HH)(H){1|C<4>,3|C<3>}	108.3450	0.826	2	108.3450	0.682	2	108.3450	0.682	2	108.3450	0.682	2	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:3:3:2:	4:3:2:	C[4,5]-4:C[5]-3:C[6a]-3:	C[4,5,5]-4:C[4]-3:C[5]-3:C-2:	C[5,5]-4:C[5]-3:C-2:	C[5](C[4,5]C[4,5,5]C[4]C)(C[5]C[5,5]C)(C[6a]C[6a]2)	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[4]C[6a]C[4])(C[5]C[6a]C[5])(CN)	C[5](C[5,5]C[4,5,5]C[6a]C[5])(C[5]C[4,5]C[6a])(CN)	C[5](C[4,5]C[4,5,5]C[4]C)(C[5]C[5,5]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[4]C[6a]C[4])(C[5]C[6a]C[5])(CN){1|H<1>,3|C<2>,7|C<3>}	C[5](C[5,5]C[4,5,5]C[6a]C[5])(C[5]C[4,5]C[6a])(CN){1|C<2>,1|C<4>,1|H<1>,7|C<3>}	109.5960	0.000	1	109.5960	0.000	1	109.5960	0.000	1	109.5960	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:3:3:3:	4:3:3:	C[4,5]-4:C[5]-3:N-3:	Ge[4,5]-4:C[4]-3:C[5]-3:N-3:	C[5]-4:C[5]-3:N-3:	C[5](C[4,5]Ge[4,5]C[4]N)(C[5]C[5]N)(NCC)	C[4,5](Ge[4,5]C[4]C[5]W)(C[4]C[4]N)(C[5]C[5]N)(NCC)	C[5](C[5]Ge[4,5]CN)(C[5]C[4,5]N)(NCC)	C[5](C[4,5]Ge[4,5]C[4]N)(C[5]C[5]N)(NCC){1|C<3>,1|C<4>,1|W<9>,2|N<3>}	C[4,5](Ge[4,5]C[4]C[5]W)(C[4]C[4]N)(C[5]C[5]N)(NCC){1|C<4>,3|N<3>}	C[5](C[5]Ge[4,5]CN)(C[5]C[4,5]N)(NCC){1|N<3>,1|W<9>,2|C<3>}	119.9630	0.000	1	119.9630	0.000	1	119.9630	0.000	1	119.9630	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5,6]-4:C[4]-4:C[5]-3:H-1:	N[5,6]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO)	C[4,5](C[4,5,6]C[4,6]N[5,6]C)(C[4]C[4,6]HH)(C[5]C[5]C)(H)	C[5](N[5,6]C[4,5,6]C[6])(C[5]C[4,5]C)(H)	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5,6]C[4,6]N[5,6]C)(C[4]C[4,6]HH)(C[5]C[5]C)(H){2|C<4>,2|H<1>}	C[5](N[5,6]C[4,5,6]C[6])(C[5]C[4,5]C)(H){1|C<3>,3|C<4>,3|H<1>}	107.3700	0.000	1	107.3700	0.000	1	107.3700	0.000	1	105.7620	5.171	2	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CC[6a]H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H)	C[5](C[5]C[4,5]C)(C[5]C[4,5]H)(H)	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CC[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[4,5]C)(C[5]C[4,5]H)(H){2|C<4>,2|H<1>}	104.1540	0.000	1	104.1540	0.000	1	104.1540	0.000	1	105.7620	5.171	2	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:4:3:1:	3:3:2:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O[5]-2:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]O[5])(CC[6a]O)	C[4,5](C[4,5]C[4]O[5]C)(C[4]C[4]HH)(C[5]C[5]C)(H)	C[5](C[5]C[4,5]C)(C[6a]C[6a]2)(O[5]C[4,5])	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]O[5])(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]O[5]C)(C[4]C[4]HH)(C[5]C[5]C)(H){1|C<3>,2|H<1>}	C[5](C[5]C[4,5]C)(C[6a]C[6a]2)(O[5]C[4,5]){2|C<3>,3|C<4>,3|H<1>}	107.8620	0.000	1	107.8620	0.000	1	107.8620	0.000	1	107.8620	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:4:3:2:	4:3:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]O)(C[5]C[5]H)(CC[6a]O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(OH)	C[5](C[5]C[4,5]HH)(C[5]C[4,5]C)(H)	C[5](C[4,5]C[4,5]C[4]O)(C[5]C[5]H)(CC[6a]O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(OH){5|H<1>}	C[5](C[5]C[4,5]HH)(C[5]C[4,5]C)(H){1|O<2>,3|C<4>}	111.8900	0.000	1	111.8900	0.000	1	111.8900	0.000	1	111.8900	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:4:3:3:	3:4:3:	C[4,5]-4:C[5]-3:C[6a]-3:	P[4,5]-4:C[4]-4:C[5]-3:C[6a]-3:	C[5]-3:P[5]-4:C[6a]-3:	C[5](C[4,5]P[4,5]C[6a]C[4])(C[5]C[6a]P[5])(C[6a]C[6a]2)	C[4,5](P[4,5]N[4]P[5]O)(C[4]C[6a]N[4]H)(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5]C[4,5]C[6a])(P[5]P[4,5]CO)(C[6a]C[6a]2)	C[5](C[4,5]P[4,5]C[6a]C[4])(C[5]C[6a]P[5])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|O<1>,3|H<1>,7|C<3>}	C[4,5](P[4,5]N[4]P[5]O)(C[4]C[6a]N[4]H)(C[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|C<4>,2|H<1>,7|C<3>}	C[5](C[5]C[4,5]C[6a])(P[5]P[4,5]CO)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	121.5410	0.000	1	121.5410	0.000	1	121.5410	0.000	1	121.5410	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:3:	4:4:3:4:	3:3:4:	C[4,5]-4:C[5]-3:C-3:	Si[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]C[5]C)(CHH)	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]C)(CH3)	C[5](C[5]C[4,5]C)2(CH3)	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]C[5]C)(CHH){2|N<3>,3|C<4>}	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]C)(CH3){3|C<3>,3|C<4>}	C[5](C[5]C[4,5]C)2(CH3){1|Si<4>,3|C<4>}	107.7560	0.000	1	107.7560	0.000	1	107.7560	0.000	1	107.7560	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:4:	4:4:3:1:	4:3:1:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CH3)	C[4,5](C[4,5]C[4,6]C[5]N)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H)	C[5](C[5]C[4,5]HH)(C[5]C[4,5]C)(H)	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[4,5](C[4,5]C[4,6]C[5]N)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H){3|H<1>,5|C<4>}	C[5](C[5]C[4,5]HH)(C[5]C[4,5]C)(H){1|H<1>,1|N<3>,2|C<4>}	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:4:	4:4:3:4:	3:3:4:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CCHH)	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]C)(CCHH)	C[5](C[5]C[4,5]C)(C[5]C[4,5]O)(CCHH)	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,3|C<4>}	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]C)(CCHH){1|O<1>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]C)(C[5]C[4,5]O)(CCHH){4|C<4>}	112.7750	0.621	2	112.7750	0.385	2	112.7387	0.197	3	112.7387	0.197	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:4:	4:4:3:4:	3:3:4:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CH3)	C[4,5](C[4,5]Si[4,5]C[5]C)2(C[5]C[5]C)(CH3)	C[5](C[5]C[4,5]C)2(CH3)	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CH3){1|Si<4>,2|C<3>,2|C<4>}	C[4,5](C[4,5]Si[4,5]C[5]C)2(C[5]C[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5](C[5]C[4,5]C)2(CH3){1|Si<4>,3|C<4>}	112.6660	0.000	1	112.6660	0.000	1	112.7387	0.197	3	112.7387	0.197	3	111.3925	15.957	47	110.2775	14.594	79
818	478	818	5:SP2_SP2_SP3	C[5]	C[4,5]	C[5]	4:3:4:	4:4:3:4:	4:3:1:	C[4,5]-4:C[5]-3:C-4:	C[4,5]-4:C[4]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]H)(CH3)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[4,5]HH)(C[5]C[4,5]C)(H)	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]H)(CH3){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO){5|H<1>}	C[5](C[5]C[4,5]HH)(C[5]C[4,5]C)(H){1|S<4>,3|C<4>}	110.4020	0.000	1	110.4020	0.000	1	110.4020	0.000	1	110.4020	0.000	1	111.3925	15.957	47	110.2775	14.594	79
818	478	818	6:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	C[5,6]	4:3:4:	4:4:3:1:	4:3:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[4,3x5,6]-4:C[4,3x5,6]-4:C[5,6]-3:H-1:	C[3x5,6,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3)	C[4,5,5,6](C[4,3x5,6]C[3x5,6,6]C[4,5,5,6]C)2(C[5,6]C[5,6]C)(H)	C[5,6](C[3x5,6,6]C[3x5,6,6]C[4,3x5,6]H)(C[5,6]C[4,5,5,6]C)(CC3)	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3){1|H<1>,4|C<4>}	C[4,5,5,6](C[4,3x5,6]C[3x5,6,6]C[4,5,5,6]C)2(C[5,6]C[5,6]C)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[3x5,6,6]C[3x5,6,6]C[4,3x5,6]H)(C[5,6]C[4,5,5,6]C)(CC3){1|C<3>,2|H<1>,3|C<4>}	105.8640	0.000	1	105.8640	0.000	1	105.8640	0.000	1	105.8640	0.000	1	107.4075	4.765	2	117.4834	87.617	5
818	478	818	6:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C[4,5,5,6]-4:C[4,3x5]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,6]-3:C-4:	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3)	C[4,5,5,6](C[4,5,5,6]C[5,5,6]P[4,5]H)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[3x5,6]C[4,3x5]C[5,5,6]C)(C[5,6]C[4,5,5,6]C)(CH3)	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(C[5,6]C[3x5,6]C)(CH3){1|H<1>,1|P<4>,3|C<4>}	C[4,5,5,6](C[4,5,5,6]C[5,5,6]P[4,5]H)(C[4,3x5]C[3x5,6]P[4,5]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,2|C<4>}	C[5,6](C[3x5,6]C[4,3x5]C[5,5,6]C)(C[5,6]C[4,5,5,6]C)(CH3){1|C<3>,1|H<1>,1|P<4>,3|C<4>}	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	107.4075	4.765	2	117.4834	87.617	5
818	478	818	6:SP2_SP2_SP3	C[5,6]	C[4,6]	C[5,6]	3:4:3:	4:4:3:1:	4:3:4:	C[5,6]-3:C[4,6]-4:C[5]-3:	C[4,6]-4:C[4,6]-4:C[5,6]-3:H-1:	C[4,5]-4:C[5,6]-3:C[6]-4:	C[5,6](C[5,6]C[4,5]C[6])(C[4,6]C[4,6]2H)(C[5]O[5]O)	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H)	C[5,6](C[4,5]C[4,5]C[4]O[5])(C[5,6]C[4,6]C[5])(C[6]C[6]HH)	C[5,6](C[5,6]C[4,5]C[6])(C[4,6]C[4,6]2H)(C[5]O[5]O){1|C<3>,4|C<4>,4|H<1>}	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[4,5]C[4,5]C[4]O[5])(C[5,6]C[4,6]C[5])(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,4|C<4>,4|H<1>}	124.0400	0.000	1	124.0400	0.000	1	124.0400	0.000	1	124.0400	0.000	1	124.2007	3.645	3	117.4834	87.617	5
818	478	818	6:SP2_SP2_SP3	C[5,6]	C[4,6]	C[5,6]	4:3:3:	4:4:3:1:	3:4:3:	C[4,6]-4:C[5,6]-3:C[5]-3:	C[4,6]-4:C[4,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6](C[4,6]C[4,6]2H)(C[5,6]C[5]C[6])(C[5]O[5]O)	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H)	C[5,6](C[5,6]C[4,6]C[5])(C[6]C[6]HH)(C[5]O[5]C)	C[5,6](C[4,6]C[4,6]2H)(C[5,6]C[5]C[6])(C[5]O[5]O){2|C<3>,2|C<4>,4|H<1>}	C[4,6](C[4,6]C[4,6]C[5,6]H)(C[4,6]C[4,6]C[6]H)(C[5,6]C[5,6]C[5])(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[4,6]C[5])(C[6]C[6]HH)(C[5]O[5]C){1|O<1>,2|C<4>,3|H<1>}	126.1850	0.000	1	126.1850	0.000	1	126.1850	0.000	1	126.1850	0.000	1	124.2007	3.645	3	117.4834	87.617	5
818	478	818	6:SP2_SP2_SP3	C[5,6]	C[4,6]	C[5,6]	4:3:4:	4:4:3:1:	3:3:3:	C[4,6]-4:C[5,6]-3:C[5]-4:	C[4,5]-4:C[4,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[5]-3:C[6]-3:	C[5,6](C[4,6]C[4,5]C[4,6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)	C[4,6](C[4,5]C[4,5]C[5]H)(C[4,6]C[4,5]C[6]H)(C[5,6]C[5,6]C[5])(H)	C[5,6](C[5,6]C[4,6]C[5])(C[5]C[5]O)(C[6]C[6]H)	C[5,6](C[4,6]C[4,5]C[4,6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[4,6](C[4,5]C[4,5]C[5]H)(C[4,6]C[4,5]C[6]H)(C[5,6]C[5,6]C[5])(H){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[4,6]C[5])(C[5]C[5]O)(C[6]C[6]H){2|C<4>,6|H<1>}	122.3770	0.000	1	122.3770	0.000	1	122.3770	0.000	1	122.3770	0.000	1	124.2007	3.645	3	117.4834	87.617	5
818	478	830	0:SP2_SP-NON_SP3	C[5]	C[4,5]	F	4:3:1:	4:3:3:1:	3:	C[4,5]-4:C[5]-3:F-1:	C[4,5]-4:C[4]-3:C[5]-3:F-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]F)(C[5]S[5]F)(F)	C[4,5](C[4,5]C[4]S[5]F)(C[4]C[6a]C[4])(C[5]C[5]F)(F)	F(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4]F)(C[5]S[5]F)(F){1|F<1>,2|C<3>,2|O<1>}	C[4,5](C[4,5]C[4]S[5]F)(C[4]C[6a]C[4])(C[5]C[5]F)(F){1|F<1>,1|H<1>,2|C<3>,2|O<1>}	F(C[5]C[4,5]C[5])	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1
818	478	856	0:SP2_SP2_SP3	C[5]	C[4,5]	N[6]	4:4:3:	3:4:3:3:	3:4:4:	C[4,5]-4:B[5]-4:N[6]-3:	C[4,5]-3:B[4]-4:C[5]-3:N[6]-3:	C[5]-3:C[6]-4:C[6]-4:	C[5](C[4,5]C[4,5]B[4]N[6])(B[5]C[6a]2C[5])(N[6]C[6]2)	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2)	N[6](C[5]C[4,5]B[5])(C[6]C[6]HH)2	C[5](C[4,5]C[4,5]B[4]N[6])(B[5]C[6a]2C[5])(N[6]C[6]2){1|N<3>,1|N<4>,2|F<1>,4|C<3>,4|C<4>,4|H<1>}	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2){1|N<3>,2|C<3>,4|H<1>,6|C<4>}	N[6](C[5]C[4,5]B[5])(C[6]C[6]HH)2{1|B<4>,1|C<4>,1|N<3>,4|C<3>,4|H<1>}	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1
818	478	863	0:SP2_SP2_SP3	C[5,5,6]	C[4,5,5,6]	O	4:4:1:	4:4:3:1:	3:	C[4,5,5,6]-4:C[4x5,6]-4:O-1:	C[4,5,5,6,6]-4:C[4,5]-4:C[5,5,6]-3:H-1:	C[5,5,6]-3:	C[5,5,6](C[4,5,5,6]C[4,5,5,6,6]C[4,5]H)(C[4x5,6]C[4,4x5,6]C[5,5,6,6]C)(O)	C[4,5,5,6](C[4,5,5,6,6]C[4,4x5,6]C[5,6,6]C)(C[4,5]C[4,4x5,6]CH)(C[5,5,6]C[4x5,6]O)(H)	O(C[5,5,6]C[4,5,5,6]C[4x5,6])	C[5,5,6](C[4,5,5,6]C[4,5,5,6,6]C[4,5]H)(C[4x5,6]C[4,4x5,6]C[5,5,6,6]C)(O){2|H<1>,5|C<4>}	C[4,5,5,6](C[4,5,5,6,6]C[4,4x5,6]C[5,6,6]C)(C[4,5]C[4,4x5,6]CH)(C[5,5,6]C[4x5,6]O)(H){2|H<1>,3|C<4>}	O(C[5,5,6]C[4,5,5,6]C[4x5,6])	128.7250	0.000	1	128.7250	0.000	1	128.7250	0.000	1	128.7250	0.000	1	128.7250	0.000	1	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,5]	C[4,5,5,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,5,6]-4:C[3x5,3x6]-4:O-1:	C[4,4,5,6,6]-4:C[4,5,5,3x6]-4:C[5,5]-3:C-4:	C[5,5]-3:	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]C)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(O)	C[4,5,5,6](C[4,4,5,6,6]C[4,4,5,6,6]C[4,5,5,3x6]C[5])(C[4,5,5,3x6]C[4,4,5,6,6]C[3x5,3x6]C)(C[5,5]C[3x5,3x6]O)(CH3)	O(C[5,5]C[3x5,3x6]C[4,5,5,6])	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]C)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(O){1|C<3>,1|H<1>,5|C<4>}	C[4,5,5,6](C[4,4,5,6,6]C[4,4,5,6,6]C[4,5,5,3x6]C[5])(C[4,5,5,3x6]C[4,4,5,6,6]C[3x5,3x6]C)(C[5,5]C[3x5,3x6]O)(CH3){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	O(C[5,5]C[3x5,3x6]C[4,5,5,6])	128.9670	0.000	1	128.9670	0.000	1	128.9670	0.000	1	128.9670	0.000	1	128.9670	0.000	1	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[5,6]-3:C[3x6]-4:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[3x6]C[6,6]2H)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2C)(O){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[3x6]C[6,6]2H){1|C<2>,2|C<3>,4|C<4>,5|H<1>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	130.3905	0.303	2	130.3905	0.092	2	129.0118	1.998	5	129.0118	1.998	5	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[5,6]-3:C[3x6]-4:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2H)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]C[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[3x6]C[6,6]2H)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2H)(O){2|C<3>,4|H<1>,5|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]C[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[3x6]C[6,6]2H){1|C<3>,1|O<1>,4|C<4>,7|H<1>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	127.5830	0.066	2	127.5830	0.004	2	129.0118	1.998	5	129.0118	1.998	5	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[5,6]-3:C[3x6]-4:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2H)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[3x6]C[6,6]2H)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2H)(O){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[3x6]C[6,6]2H){2|C<3>,4|C<4>,6|H<1>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	129.1120	0.000	1	129.1120	0.000	1	129.0118	1.998	5	129.0118	1.998	5	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3,6,6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3,6,6])(C[5,3x6]C[5,3x6]2C)(O){1|C<3>,1|O<2>,3|H<1>,6|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<2>,1|C<3>,4|H<1>,5|C<4>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	129.4540	0.000	1	129.4540	0.000	1	128.5095	1.784	2	128.7227	2.952	6	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3,6,6])(C[5,3x6]C[5,3x6]2H)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3,6,6])(C[5,3x6]C[5,3x6]2H)(O){1|C<3>,1|O<2>,3|H<1>,6|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<3>,5|C<4>,5|H<1>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	127.5650	0.000	1	127.5650	0.000	1	128.5095	1.784	2	128.7227	2.952	6	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3x6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,3x6]O)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[3x6])(C[5,3x6]C[5,3x6]2C)(O){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,3x6]O){1|C<2>,2|C<3>,4|C<4>,5|H<1>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	130.7000	0.000	1	130.7000	0.000	1	130.7000	0.000	1	128.7227	2.952	6	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,3x6]-4:C[5,3x6]-4:O-1:	C[4,5,3x6]-4:C[5,5,3x6]-4:C[4,5,6,6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,5,3x6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,3x6]O[5,6])(C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)	O(C[5,6]C[4,5,3x6]C[5,3x6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,5,3x6])(C[5,3x6]C[5,3x6]2C)(O){1|O<2>,4|H<1>,6|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,3x6]O[5,6])(C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O){1|C<2>,1|O<2>,5|H<1>,6|C<4>}	O(C[5,6]C[4,5,3x6]C[5,3x6])	130.3980	0.000	1	130.3980	0.000	1	130.3980	0.000	1	128.7227	2.952	6	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,3x6]-4:C[5,5,6,6]-4:O-1:	C[4,5,3x6]-4:C[4,5,5,6]-4:C[3x6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,5,6]C[3x6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,5,6]C[3x6]O[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,5,6,6]O)	O(C[5,6]C[4,5,3x6]C[5,5,6,6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,5,6]C[3x6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,5,6]C[3x6]O[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,5,6,6]O){2|C<3>,4|C<4>,6|H<1>}	O(C[5,6]C[4,5,3x6]C[5,5,6,6])	127.8030	0.000	1	127.8030	0.000	1	127.8030	0.000	1	128.7227	2.952	6	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,3x6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,3x6]-4:C[5,5,6,6]-4:O-1:	C[4,5,3x6]-4:C[5,5,3x6]-4:C[4,5,5,6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,5,6]C[5,5,3x6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O)	C[4,5,3x6](C[4,5,3x6]C[4,5,5,6]C[5,3x6]O[5,6])(C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)	O(C[5,6]C[4,5,3x6]C[5,5,6,6])	C[5,6](C[4,5,3x6]C[4,5,3x6]C[4,5,5,6]C[5,5,3x6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O){1|O<2>,4|H<1>,6|C<4>}	C[4,5,3x6](C[4,5,3x6]C[4,5,5,6]C[5,3x6]O[5,6])(C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O){1|O<2>,6|C<4>,6|H<1>}	O(C[5,6]C[4,5,3x6]C[5,5,6,6])	126.4160	0.000	1	126.4160	0.000	1	126.4160	0.000	1	128.7227	2.952	6	128.8541	2.298	11	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,5,6,6]	O	4:2:1:	4:4:3:4:	3:	C[4,5,5,6,6]-4:O[5,6]-2:O-1:	C[4,3x5,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[4,5,5,6,6]C[4,3x5,6]C[4,5,5,6]C[6])(O[5,6]C[3x5,6])(O)	C[4,5,5,6,6](C[4,3x5,6]C[3x5,6]C[4,5]C[6])(C[4,5,5,6]C[5,5,6]C[4,5]H)(C[5,6]O[5,6]O)(C[6]C[6]HH)	O(C[5,6]C[4,5,5,6,6]O[5,6])	C[5,6](C[4,5,5,6,6]C[4,3x5,6]C[4,5,5,6]C[6])(O[5,6]C[3x5,6])(O){1|C<3>,3|C<4>,4|H<1>}	C[4,5,5,6,6](C[4,3x5,6]C[3x5,6]C[4,5]C[6])(C[4,5,5,6]C[5,5,6]C[4,5]H)(C[5,6]O[5,6]O)(C[6]C[6]HH){1|C<3>,1|C<4>,7|H<1>}	O(C[5,6]C[4,5,5,6,6]O[5,6])	129.4120	0.000	1	129.4120	0.000	1	129.4120	0.000	1	129.2615	0.045	2	129.2615	0.045	2	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,5,6,6]	O	4:2:1:	4:4:3:4:	3:	C[4,5,5,6,6]-4:O[5,6]-2:O-1:	C[4,5,5,6,6]-4:C[4,3x5,6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[4,5,5,6,6]C[4,5,5,6,6]C[4,3x5,6]C[6])(O[5,6]C[3x5,6])(O)	C[4,5,5,6,6](C[4,5,5,6,6]C[4,5,6]C[5,5,6]C[6])(C[4,3x5,6]C[3x5,6]C[4,5,6]C[6])(C[5,6]O[5,6]O)(C[6]C[6]HH)	O(C[5,6]C[4,5,5,6,6]O[5,6])	C[5,6](C[4,5,5,6,6]C[4,5,5,6,6]C[4,3x5,6]C[6])(O[5,6]C[3x5,6])(O){1|C<3>,3|H<1>,4|C<4>}	C[4,5,5,6,6](C[4,5,5,6,6]C[4,5,6]C[5,5,6]C[6])(C[4,3x5,6]C[3x5,6]C[4,5,6]C[6])(C[5,6]O[5,6]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|O<2>,8|H<1>}	O(C[5,6]C[4,5,5,6,6]O[5,6])	129.1110	0.000	1	129.1110	0.000	1	129.1110	0.000	1	129.2615	0.045	2	129.2615	0.045	2	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	O	4:2:1:	4:4:3:4:	3:	C[4,5,5,6]-4:O[5,6]-2:O-1:	C[4,5,5,6]-4:C[4,3x5]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(O[5,6]C[3x5,6])(O)	C[4,5,5,6](C[4,5,5,6]C[5,5,6]C[4,5]H)(C[4,3x5]C[3x5,6]C[4,5]H)(C[5,6]O[5,6]O)(CCHH)	O(C[5,6]C[4,5,5,6]O[5,6])	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(O[5,6]C[3x5,6])(O){2|C<4>,3|H<1>}	C[4,5,5,6](C[4,5,5,6]C[5,5,6]C[4,5]H)(C[4,3x5]C[3x5,6]C[4,5]H)(C[5,6]O[5,6]O)(CCHH){1|C<3>,2|C<4>,2|H<1>}	O(C[5,6]C[4,5,5,6]O[5,6])	129.8580	0.000	1	129.8580	0.000	1	129.8580	0.000	1	129.8580	0.000	1	128.4623	2.005	3	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,5,6,6]-4:C[4,5,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2C[5])(O)	C[4,5,5,6](C[4,5,5,6]C[4,5,5,6]C[5,6]C[5])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[5]C[5]O)	O(C[5,6]C[4,5,5,6]C[5,5,6,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2C[5])(O){1|C<3>,1|O<1>,3|H<1>,5|C<4>}	C[4,5,5,6](C[4,5,5,6]C[4,5,5,6]C[5,6]C[5])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[5]C[5]O){1|O<1>,3|C<4>,7|H<1>}	O(C[5,6]C[4,5,5,6]C[5,5,6,6])	128.5020	0.000	1	128.5020	0.000	1	128.5020	0.000	1	128.5020	0.000	1	128.4623	2.005	3	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	O	4:4:1:	4:4:3:4:	3:	C[5,5,6,6]-4:C[4,5,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2C[5])(O)	C[4,5,5,6](C[4,5,5,6]C[4,5,5,6]C[5,6]C[5])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[5]C[5]HH)	O(C[5,6]C[4,5,5,6]C[5,5,6,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2C[5])(O){2|C<3>,4|C<4>,5|H<1>}	C[4,5,5,6](C[4,5,5,6]C[4,5,5,6]C[5,6]C[5])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[5]C[5]HH){2|O<1>,3|C<4>,5|H<1>}	O(C[5,6]C[4,5,5,6]C[5,5,6,6])	127.0270	0.000	1	127.0270	0.000	1	127.0270	0.000	1	127.0270	0.000	1	128.4623	2.005	3	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:3:3:	3:	C[4,5,6,6]-4:C[5,3x6]-4:O-1:	C[4,5,6,6]-4:C[4,5,6,6]-4:C[5,6]-3:C[6]-3:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[6]C[6]H)	O(C[5,6]C[4,5,6,6]C[5,3x6])	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[3x6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[6]C[6]H){1|C<2>,4|H<1>,5|C<4>}	O(C[5,6]C[4,5,6,6]C[5,3x6])	129.3480	0.000	1	129.3480	0.000	1	129.4580	0.024	2	128.8203	1.232	3	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:3:3:	3:	C[4,5,6,6]-4:C[5,3x6]-4:O-1:	C[4,5,6,6]-4:C[4,5,6,6]-4:C[5,6]-3:C[6]-3:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]O[5,6]C[6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[6]C[6]H)	O(C[5,6]C[4,5,6,6]C[5,3x6])	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]O[5,6]C[6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[6]C[6]H){1|C<2>,1|C<3>,3|C<4>,4|H<1>}	O(C[5,6]C[4,5,6,6]C[5,3x6])	129.5680	0.000	1	129.5680	0.000	1	129.4580	0.024	2	128.8203	1.232	3	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:3:3:	3:	C[4,5,6,6]-4:C[5,5,6,6]-4:O-1:	C[4,5,6,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[6]-3:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]C[6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,5,6]C[3x6]O[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[6]C[6]H)	O(C[5,6]C[4,5,6,6]C[5,5,6,6])	C[5,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]C[6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C[4,5,6,6](C[4,5,6,6]C[4,5,5,6]C[3x6]O[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[6]C[6]H){5|C<4>,5|H<1>}	O(C[5,6]C[4,5,6,6]C[5,5,6,6])	127.5450	0.000	1	127.5450	0.000	1	127.5450	0.000	1	128.8203	1.232	3	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,6,6]-4:C[5,3x6]-4:O-1:	C[4,5,6,6]-4:C[4,5,6,6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[5,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[6]C[5,6]CH)	O(C[5,6]C[4,5,6,6]C[5,3x6])	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O){1|O<2>,4|H<1>,6|C<4>}	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[5,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[5,6]C[5,3x6]O)(C[6]C[5,6]CH){1|C<2>,4|H<1>,6|C<4>}	O(C[5,6]C[4,5,6,6]C[5,3x6])	128.5570	0.000	1	128.5570	0.000	1	128.5570	0.000	1	127.5440	0.479	4	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,6,6]-4:C[5,5,6,6]-4:O-1:	C[4,5,6,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]C[6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,5,6]C[5,5,6]C[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[6]C[5,6]C[5]H)	O(C[5,6]C[4,5,6,6]C[5,5,6,6])	C[5,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]C[6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O){4|H<1>,7|C<4>}	C[4,5,6,6](C[4,5,6,6]C[4,5,5,6]C[5,5,6]C[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[6]C[5,6]C[5]H){2|C<3>,4|C<4>,4|O<2>,6|H<1>}	O(C[5,6]C[4,5,6,6]C[5,5,6,6])	127.0220	0.000	1	127.0220	0.000	1	127.2063	0.035	3	127.5440	0.479	4	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,6,6]-4:C[5,5,6,6]-4:O-1:	C[4,5,6,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]C[6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,5,6]C[5,6]C[6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[6]C[6]HH)	O(C[5,6]C[4,5,6,6]C[5,5,6,6])	C[5,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]C[6])(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O){1|C<3>,5|C<4>,5|H<1>}	C[4,5,6,6](C[4,5,6,6]C[4,5,5,6]C[5,6]C[6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[6]C[6]HH){1|O<1>,4|C<4>,7|H<1>}	O(C[5,6]C[4,5,6,6]C[5,5,6,6])	127.2985	0.136	2	127.2985	0.019	2	127.2063	0.035	3	127.5440	0.479	4	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,6,6]-4:C[5,3x6]-4:O-1:	C[4,5,6,6]-4:C[4,5,6,6]-4:C[6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[5,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[6]C[5,6]C[5]H)(C[5,6]C[5,3x6]O)	O(C[5,6]C[4,5,6,6]C[5,3x6])	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2C)(O){1|O<2>,4|H<1>,6|C<4>}	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[5,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[6]C[5,6]C[5]H)(C[5,6]C[5,3x6]O){1|C<2>,2|C<3>,2|O<2>,4|C<4>,5|H<1>}	O(C[5,6]C[4,5,6,6]C[5,3x6])	129.0020	0.000	1	129.0020	0.000	1	128.0120	1.960	2	128.0120	1.960	2	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6,6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,6,6]-4:C[5,3x6]-4:O-1:	C[4,5,6,6]-4:C[4,5,6,6]-4:C[6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2H)(O)	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[5,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[6]C[5,6]C[5]H)(C[5,6]C[5,3x6]O)	O(C[5,6]C[4,5,6,6]C[5,3x6])	C[5,6](C[4,5,6,6]C[4,5,6,6]2C[6])(C[5,3x6]C[5,3x6]2H)(O){1|O<2>,4|H<1>,6|C<4>}	C[4,5,6,6](C[4,5,6,6]C[4,5,6,6]C[5,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[6]C[5,6]C[5]H)(C[5,6]C[5,3x6]O){2|C<3>,2|O<2>,4|C<4>,6|H<1>}	O(C[5,6]C[4,5,6,6]C[5,3x6])	127.0220	0.000	1	127.0220	0.000	1	128.0120	1.960	2	128.0120	1.960	2	128.0734	1.083	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:3:4:4:	3:	C[5,5,6]-4:C[4,5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-3:C[4]-4:C[4]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[4,5,6]C[5,5,6]C[4]2)(O)	C[4,5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]O)(C[4]C[4]HH)2	O(C[5,6]C[4,5,6]C[5,5,6])	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[4,5,6]C[5,5,6]C[4]2)(O){4|C<4>,5|H<1>}	C[4,5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]O)(C[4]C[4]HH)2{1|C<3>,1|C<4>,4|H<1>}	O(C[5,6]C[4,5,6]C[5,5,6])	127.5310	0.000	1	127.5310	0.000	1	127.5310	0.000	1	127.5310	0.000	1	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[4,5,6]-4:C[5,5,6,6]-4:O-1:	C[4,5,5,6,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[4,5,6]C[4,5,5,6,6]C[4,5,6]H)(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O)	C[4,5,6](C[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6]C[6,6a])(C[4,5,6]C[4,5,5,6,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[4,5,6]C[4,5,5,6,6]C[4,5,6]H)(C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(O){2|C<4>,2|H<1>,4|C<3>}	C[4,5,6](C[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6]C[6,6a])(C[4,5,6]C[4,5,5,6,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(H){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.8500	0.445	2	127.8500	0.198	2	127.8500	0.198	2	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O){4|C<4>,4|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[5,6]C[5,5,6,6]O)(H){2|O<2>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.2110	0.000	1	127.3210	0.024	2	127.3827	0.163	10	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O){4|C<4>,4|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[5,6]C[5,5,6,6]O)(H){2|S<2>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.4310	0.000	1	127.3210	0.024	2	127.3827	0.163	10	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O){1|C<3>,3|C<4>,4|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(H){1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.5143	0.254	6	127.3584	0.224	7	127.3827	0.163	10	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O){4|C<4>,4|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	126.4230	0.000	1	127.3584	0.224	7	127.3827	0.163	10	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O)(H){1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.6760	0.000	1	127.6760	0.000	1	127.3827	0.163	10	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,6]-4:C[4,5,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O)	C[4,5,6](C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(H)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(O){1|C<3>,3|H<1>,4|C<4>}	C[4,5,6](C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(H){1|C<3>,1|O<1>,3|H<1>,5|C<4>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.5485	0.222	4	127.5485	0.049	4	127.5485	0.049	4	127.4826	0.147	16	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:2:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:O-2:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]O)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(OC)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]O)(O){1|C<3>,3|C<4>,4|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)(OC){1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.2440	0.000	1	127.2440	0.000	1	127.2440	0.000	1	127.2440	0.000	1	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,6]-4:C[5,5,6]-4:O-1:	C[5,5,6]-4:C[4,6]-4:C[5,6]-3:C[4]-4:	C[5,6]-3:	C[5,6](C[4,5,6]C[5,5,6]C[4,6]C[4])(C[5,5,6]C[5,5]C[5,6]H)(O)	C[4,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[4,6]C[4]C[6]2)(C[5,6]C[5,5,6]O)(C[4]C[4]HH)	O(C[5,6]C[4,5,6]C[5,5,6])	C[5,6](C[4,5,6]C[5,5,6]C[4,6]C[4])(C[5,5,6]C[5,5]C[5,6]H)(O){1|C<3>,3|C<4>,7|H<1>}	C[4,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[4,6]C[4]C[6]2)(C[5,6]C[5,5,6]O)(C[4]C[4]HH){1|O<1>,3|C<4>,9|H<1>}	O(C[5,6]C[4,5,6]C[5,5,6])	125.6050	0.000	1	125.6050	0.000	1	125.6050	0.000	1	126.8705	1.006	6	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,6]-4:C[5,6]-4:O-1:	C[4,5]-4:C[4,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[4,5,6]C[4,5]C[4,6]C)(C[5,6]C[6]O[5]C)(O)	C[4,5,6](C[4,5]C[4]O[5]H)(C[4,6]C[4]C[6]H)(C[5,6]C[5,6]O)(CHHO)	O(C[5,6]C[4,5,6]C[5,6])	C[5,6](C[4,5,6]C[4,5]C[4,6]C)(C[5,6]C[6]O[5]C)(O){2|C<4>,4|H<1>}	C[4,5,6](C[4,5]C[4]O[5]H)(C[4,6]C[4]C[6]H)(C[5,6]C[5,6]O)(CHHO){2|C<4>,4|H<1>}	O(C[5,6]C[4,5,6]C[5,6])	128.5560	0.000	1	128.5560	0.000	1	128.5560	0.000	1	126.8705	1.006	6	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:4:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]C)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]C)(C[5,6]C[5,5,6,6]O)(CCHH)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]C)(O){1|C<3>,3|H<1>,4|C<4>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]C)(C[5,6]C[5,5,6,6]O)(CCHH){1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	126.6330	0.407	2	126.6330	0.166	2	126.7655	0.181	4	126.8705	1.006	6	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:3:4:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]C)(O)	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]C)(C[5,6]C[5,5,6,6]O)(CH3)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]C)(O){1|C<3>,3|H<1>,4|C<4>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]C)(C[5,6]C[5,5,6,6]O)(CH3){1|O<1>,3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	126.8980	0.553	2	126.8980	0.306	2	126.7655	0.181	4	126.8705	1.006	6	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5,6]	C[4,5,6]	O	4:4:1:	4:4:4:3:	3:	C[5,5,6,6]-4:C[4,5,6]-4:O-1:	C[4,5,6]-4:C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]2)(O)	C[4,5,6](C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O)	O(C[5,6]C[5,5,6,6]C[4,5,6])	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]2)(O){2|C<3>,4|H<1>,5|C<4>}	C[4,5,6](C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]O){1|C<3>,2|O<1>,5|H<1>,6|C<4>}	O(C[5,6]C[5,5,6,6]C[4,5,6])	127.3390	0.256	4	127.3390	0.066	4	127.3390	0.066	4	127.3390	0.066	4	127.3241	0.337	28	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5,6]	O	4:2:1:	4:4:4:3:	3:	C[4,5,5,6]-4:O[5]-2:O-1:	C[3x5,6]-4:C[4,5,6]-4:C[4,5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[4,5])(O[5]C[5,5,6])(O)	C[4,5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[4,5,6]C[5,5,6]C[4,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]O)	O(C[5]C[4,5,5,6]O[5])	C[5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[4,5])(O[5]C[5,5,6])(O){1|C<3>,4|C<4>,4|H<1>}	C[4,5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[4,5,6]C[5,5,6]C[4,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]O){1|C<4>,2|C<3>,6|H<1>}	O(C[5]C[4,5,5,6]O[5])	130.7300	0.000	1	130.7300	0.000	1	130.7300	0.000	1	130.7300	0.000	1	128.0855	13.987	2	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5,6]	O	4:4:1:	4:4:3:3:	3:	C[4,5,5,6]-4:C[5]-4:O-1:	C[4,5,5,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[4,5,5,6]C[4,5,5,6]2C[5,6])(C[5]C[5]HH)(O)	C[4,5,5,6](C[4,5,5,6]C[4,5,5,6]C[5,6]C[5])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[5]C[5]O)	O(C[5]C[4,5,5,6]C[5])	C[5](C[4,5,5,6]C[4,5,5,6]2C[5,6])(C[5]C[5]HH)(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[4,5,5,6](C[4,5,5,6]C[4,5,5,6]C[5,6]C[5])(C[4,5,5,6]C[4,5,5,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]O)(C[5]C[5]O){1|O<1>,3|C<4>,7|H<1>}	O(C[5]C[4,5,5,6]C[5])	125.4410	0.000	1	125.4410	0.000	1	125.4410	0.000	1	125.4410	0.000	1	128.0855	13.987	2	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5]	O	4:2:1:	4:4:4:3:	3:	C[4,5,5]-4:O[5]-2:O-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5])(O)	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]HH)(C[5]O[5]O)	O(C[5]C[4,5,5]O[5])	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5])(O){2|C<4>,2|O<2>,5|H<1>}	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]HH)(C[5]O[5]O){1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[4,5,5]O[5])	128.1160	0.000	1	128.1160	0.000	1	128.1160	0.000	1	128.1160	0.000	1	126.1846	1.785	8	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5]	O	4:3:1:	4:4:4:3:	3:	C[4,5,5]-4:C[5,6a]-3:O-1:	C[4,5,5,6]-4:C[4]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5,5,6]C[4]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[4,5,5](C[4,5,5,6]C[5,6a]C[4,6]O[5,6])(C[4]C[4,6]HH)(C[5]C[5,6]HH)(C[5]C[5,6a]O)	O(C[5]C[4,5,5]C[5,6a])	C[5](C[4,5,5]C[4,5,5,6]C[4]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[4,5,5](C[4,5,5,6]C[5,6a]C[4,6]O[5,6])(C[4]C[4,6]HH)(C[5]C[5,6]HH)(C[5]C[5,6a]O){2|H<1>,4|C<3>}	O(C[5]C[4,5,5]C[5,6a])	127.5270	0.000	1	127.5270	0.000	1	127.5270	0.000	1	127.5270	0.000	1	126.1846	1.785	8	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5]	O	4:4:1:	4:4:4:3:	3:	C[4,5,5]-4:C[5]-4:O-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]C[5]HH)(O)	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]C[5]HO)(C[5]C[5]O)	O(C[5]C[4,5,5]C[5])	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]C[5]HH)(O){1|O<2>,3|C<4>,5|H<1>}	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]C[5]HO)(C[5]C[5]O){2|C<4>,8|H<1>}	O(C[5]C[4,5,5]C[5])	125.1675	0.643	4	125.1675	0.413	4	125.1675	0.413	4	125.6390	1.036	6	126.1846	1.785	8	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5]	O	4:4:1:	4:4:4:3:	3:	C[4,5,5]-4:C[5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5]2C[5])(C[5]C[5]HH)(O)	C[4,5,5](C[4,5]C[4]C[5]H)2(C[5]C[5]HO)(C[5]C[5]O)	O(C[5]C[4,5,5]C[5])	C[5](C[4,5,5]C[4,5]2C[5])(C[5]C[5]HH)(O){1|O<2>,3|C<4>,5|H<1>}	C[4,5,5](C[4,5]C[4]C[5]H)2(C[5]C[5]HO)(C[5]C[5]O){10|H<1>}	O(C[5]C[4,5,5]C[5])	125.7850	0.000	1	125.7850	0.000	1	125.7850	0.000	1	125.6390	1.036	6	126.1846	1.785	8	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,5]	O	4:4:1:	4:4:4:3:	3:	C[4,5,5]-4:C[5]-4:O-1:	C[4,5]-4:C[4,6]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5]C[4,6]C[5,5])(C[5]C[5]HH)(O)	C[4,5,5](C[4,5]C[4,6]C[5]C)(C[4,6]C[4,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]O)	O(C[5]C[4,5,5]C[5])	C[5](C[4,5,5]C[4,5]C[4,6]C[5,5])(C[5]C[5]HH)(O){1|C<3>,2|H<1>,6|C<4>}	C[4,5,5](C[4,5]C[4,6]C[5]C)(C[4,6]C[4,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]O){1|C<3>,2|C<4>,9|H<1>}	O(C[5]C[4,5,5]C[5])	127.3790	0.000	1	127.3790	0.000	1	127.3790	0.000	1	125.6390	1.036	6	126.1846	1.785	8	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6,6]	O	4:4:1:	4:4:4:3:	3:	C[4,5,6,6]-4:C[5]-4:O-1:	C[4,5,6]-4:C[4,5,6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,6,6]C[4,5,6]2C[6,6])(C[5]C[5]HH)(O)	C[4,5,6,6](C[4,5,6]C[4,5,6,6]C[5]H)2(C[6,6]C[6,6]HO)(C[5]C[5]O)	O(C[5]C[4,5,6,6]C[5])	C[5](C[4,5,6,6]C[4,5,6]2C[6,6])(C[5]C[5]HH)(O){1|O<2>,3|C<4>,5|H<1>}	C[4,5,6,6](C[4,5,6]C[4,5,6,6]C[5]H)2(C[6,6]C[6,6]HO)(C[5]C[5]O){2|C<4>,9|H<1>}	O(C[5]C[4,5,6,6]C[5])	126.1960	0.000	1	126.1960	0.000	1	126.1960	0.000	1	126.1960	0.000	1	126.1960	0.000	1	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6]	O	4:2:1:	4:4:3:3:	3:	C[4,5,6]-4:O[5]-2:O-1:	C[4,5,6,6]-4:C[4,3x6]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5,6]C[4,5,6,6]C[4,3x6]C)(O[5]C[5])(O)	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO)	O(C[5]C[4,5,6]O[5])	C[5](C[4,5,6]C[4,5,6,6]C[4,3x6]C)(O[5]C[5])(O){1|H<1>,1|O<2>,4|C<4>}	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO){2|H<1>,5|C<4>}	O(C[5]C[4,5,6]O[5])	127.3980	0.000	1	127.3980	0.000	1	127.3980	0.000	1	127.3980	0.000	1	127.2748	0.620	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6]	O	4:3:1:	4:3:3:3:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[4,6]-4:C[5,6]-3:C[4]-3:C[5]-3:	C[5]-3:	C[5](C[4,5,6]C[4,6]C[5,6]C[4])(N[5]C[5]C)(O)	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,6]C[5,6]C[4])(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	C[4,5,6](C[4,6]C[6,6a]C[4]H)(C[5,6]C[5]C[6])(C[4]C[6a]C[4])(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	O(C[5]C[4,5,6]N[5])	128.0950	0.000	1	128.0950	0.000	1	128.0950	0.000	1	128.0950	0.000	1	127.2748	0.620	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6]	O	4:3:1:	4:4:3:2:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:O[6]-2:	C[5]-3:	C[5](C[4,5,6]C[4,5]C[4,6]O[6])(N[5]C[6a]C[5])(O)	C[4,5,6](C[4,5]C[4]C[5]C)(C[4,6]C[4]C[6]H)(C[5]N[5]O)(O[6]C[6])	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,5]C[4,6]O[6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[4,5,6](C[4,5]C[4]C[5]C)(C[4,6]C[4]C[6]H)(C[5]N[5]O)(O[6]C[6]){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	O(C[5]C[4,5,6]N[5])	127.8380	0.393	3	127.8380	0.154	3	127.8380	0.154	3	127.8380	0.154	3	127.2748	0.620	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6]	O	4:3:1:	4:4:3:3:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[4,5,6]-4:C[4,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](C[4,5,6]C[4,5,6]C[6,6a]C[4,6])(N[5]C[5]C)(O)	C[4,5,6](C[4,5,6]C[6,6a]C[4,6]C[5])(C[4,6]C[6,6a]C[4,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]N[5]O)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,5,6]C[6,6a]C[4,6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[4,5,6](C[4,5,6]C[6,6a]C[4,6]C[5])(C[4,6]C[6,6a]C[4,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,7|C<3>}	O(C[5]C[4,5,6]N[5])	127.1215	0.511	2	127.1215	0.261	2	127.1215	0.261	2	126.7803	0.480	3	127.2748	0.620	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6]	O	4:3:1:	4:4:3:3:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[4,6]-4:C[4,5]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[4,5,6]C[4,5]C[4,6]C[6])(N[5]C[5]C)(O)	C[4,5,6](C[4,6]C[6,6a]C[4]C)(C[4,5]C[4]C[5]H)(C[5]N[5]O)(C[6]N[6]O)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,5]C[4,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[4,5,6](C[4,6]C[6,6a]C[4]C)(C[4,5]C[4]C[5]H)(C[5]N[5]O)(C[6]N[6]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[4,5,6]N[5])	126.0980	0.000	1	126.0980	0.000	1	126.0980	0.000	1	126.7803	0.480	3	127.2748	0.620	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5,6]	O	4:4:1:	4:4:3:4:	3:	C[4,5,6]-4:C[5]-4:O-1:	C[4,5,5,6,6]-4:C[4,5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5,6]C[4,5,5,6,6]C[4,5,6,6]C)(C[5]C[5,5,6,6]CH)(O)	C[4,5,6](C[4,5,5,6,6]C[4,5,5,6]C[5,5,6,6]H)(C[4,5,6,6]C[4,5,5,6]C[5,6,6]H)(C[5]C[5]O)(CH3)	O(C[5]C[4,5,6]C[5])	C[5](C[4,5,6]C[4,5,5,6,6]C[4,5,6,6]C)(C[5]C[5,5,6,6]CH)(O){3|C<4>,3|H<1>}	C[4,5,6](C[4,5,5,6,6]C[4,5,5,6]C[5,5,6,6]H)(C[4,5,6,6]C[4,5,5,6]C[5,6,6]H)(C[5]C[5]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	O(C[5]C[4,5,6]C[5])	126.1250	0.000	1	126.1250	0.000	1	126.1250	0.000	1	126.1250	0.000	1	127.2748	0.620	9	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	3:4:1:	4:3:3:3:	3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]C)(O)	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO)	O(C[5]C[5,6a]C[4,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]C)(O){2|H<1>,4|C<3>}	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO){5|C<3>}	O(C[5]C[5,6a]C[4,5])	126.1770	0.000	1	126.1770	0.000	1	126.1770	0.000	1	126.1770	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	3:4:1:	4:4:3:1:	3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl)	O(C[5]C[5,6a]C[4,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O){2|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl){1|Cl<1>,5|C<3>}	O(C[5]C[5,6a]C[4,5])	124.9600	0.052	2	125.3583	0.477	3	125.3583	0.477	3	125.9297	0.263	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	3:4:1:	4:4:3:1:	3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl)	O(C[5]C[5,6a]C[4,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2Cl)(O){3|Cl<1>,1|C<4>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]Cl)2(C[5]C[5,6a]O)(Cl){1|Cl<1>,5|C<3>}	O(C[5]C[5,6a]C[4,5])	126.1550	0.000	1	125.3583	0.477	3	125.3583	0.477	3	125.9297	0.263	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	3:4:1:	4:4:3:1:	3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]H)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]C[4,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O){1|C<4>,2|H<1>,4|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]H)(C[5]C[5,6a]O)(H){1|O<1>,7|C<3>}	O(C[5]C[5,6a]C[4,5])	126.0193	0.468	15	126.0193	0.219	15	126.0199	0.191	19	125.9297	0.263	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	3:4:1:	4:4:3:1:	3:	C[5,6a]-3:C[4,5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])2(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]C[4,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O){1|C<4>,1|H<1>,5|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])2(C[5]C[5,6a]O)(H){1|H<1>,9|C<3>}	O(C[5]C[5,6a]C[4,5])	126.0222	0.355	4	126.0222	0.126	4	126.0199	0.191	19	125.9297	0.263	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:3:3:1:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]H)(C[5]O[5]O)(H)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){1|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]H)(C[5]O[5]O)(H){1|C<4>,2|H<1>}	O(C[5]C[4,5]O[5])	128.3760	0.000	1	128.3760	0.000	1	128.2030	0.060	2	128.2030	0.060	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:3:3:1:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]H)(C[5]O[5]O)(H)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){1|C<3>,1|C<4>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]H)(C[5]O[5]O)(H){1|C<4>,2|H<1>}	O(C[5]C[4,5]O[5])	128.0300	0.000	1	128.0300	0.000	1	128.2030	0.060	2	128.2030	0.060	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:3:3:2:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,6]-4:C[4]-3:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[4,5]C[4,6]C[4]O[5])(O[5]C[5])(O)	C[4,5](C[4,6]C[6]2N[4])(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5])	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,6]C[4]O[5])(O[5]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[4,5](C[4,6]C[6]2N[4])(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,2|C<4>,2|O<1>,2|O<2>}	O(C[5]C[4,5]O[5])	128.4300	0.000	1	128.4300	0.000	1	128.4300	0.000	1	127.9624	0.088	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:3:3:2:	3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-3:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[4,5]C[4]2O[5])(O[5]C[5])(O)	C[4,5](C[4]N[4]CC)(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5])	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4]2O[5])(O[5]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[4,5](C[4]N[4]CC)(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,2|C<4>}	O(C[5]C[4,5]O[5])	127.8455	0.161	4	127.8455	0.026	4	127.8455	0.026	4	127.9624	0.088	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:1:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H){1|C<4>,3|H<1>}	O(C[5]C[4,5]O[5])	128.4940	0.000	1	128.7775	0.161	2	128.6397	0.087	4	128.6397	0.087	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:1:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){3|C<4>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H){1|C<4>,3|H<1>}	O(C[5]C[4,5]O[5])	129.0610	0.000	1	128.7775	0.161	2	128.6397	0.087	4	128.6397	0.087	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:1:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]O[5]O)(H)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]O[5]O)(H){2|C<4>,2|H<1>}	O(C[5]C[4,5]O[5])	128.3920	0.000	1	128.3920	0.000	1	128.6397	0.087	4	128.6397	0.087	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:1:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]O[5]O)(H)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){1|C<3>,1|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]O[5]O)(H){2|C<3>,4|H<1>}	O(C[5]C[4,5]O[5])	128.6120	0.000	1	128.6120	0.000	1	128.6397	0.087	4	128.6397	0.087	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:2:	3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-3:N[5]-2:	C[5]-3:	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O)	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]O[5]O)(N[5]C[5])	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O){1|C<4>,2|H<1>,3|C<3>}	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]O[5]O)(N[5]C[5]){1|N<2>,6|C<3>}	O(C[5]C[4,5]O[5])	130.9707	0.294	6	130.9707	0.087	6	131.0211	0.090	7	131.0211	0.090	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:2:	3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-3:N[5]-2:	C[5]-3:	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O)	C[4,5](C[4]C[6a]C[4]H)(C[4]C[4]CN)(C[5]O[5]O)(N[5]C[5])	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[4,5](C[4]C[6a]C[4]H)(C[4]C[4]CN)(C[5]O[5]O)(N[5]C[5]){1|H<1>,4|C<3>}	O(C[5]C[4,5]O[5])	131.3240	0.000	1	131.3240	0.000	1	131.0211	0.090	7	131.0211	0.090	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:3:	3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4]2C[5])(O[5]O[5])(O)	C[4,5](C[4]C[4]HH)2(C[5]O[5]O)2	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4]2C[5])(O[5]O[5])(O){1|C<4>,1|O<1>,4|H<1>}	C[4,5](C[4]C[4]HH)2(C[5]O[5]O)2{2|H<1>}	O(C[5]C[4,5]O[5])	132.0335	0.407	2	132.0335	0.165	2	132.0335	0.165	2	132.0335	0.165	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:4:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5,5]-4:C[4,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5,5]C[4,6]C)(O[5]C[5])(O)	C[4,5](C[4,5,5]C[4,5,6]C[5]O[5])(C[4,6]C[4,5,6]C[6]H)(C[5]O[5]O)(CH3)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5,5]C[4,6]C)(O[5]C[5])(O){1|H<1>,1|O<2>,4|C<4>}	C[4,5](C[4,5,5]C[4,5,6]C[5]O[5])(C[4,6]C[4,5,6]C[6]H)(C[5]O[5]O)(CH3){3|H<1>,5|C<4>}	O(C[5]C[4,5]O[5])	127.3650	0.000	1	127.3650	0.000	1	127.3650	0.000	1	127.8795	0.529	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:3:4:	3:	C[4,5]-4:O[5]-2:O-1:	C[4,5,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5,5]C[4]C)(O[5]C[5,5])(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4]C[4,5]HH)(C[5]O[5]O)(CCHO)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4,5,5]C[4]C)(O[5]C[5,5])(O){2|C<4>,4|H<1>}	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4]C[4,5]HH)(C[5]O[5]O)(CCHO){2|C<4>,2|H<1>}	O(C[5]C[4,5]O[5])	128.3940	0.000	1	128.3940	0.000	1	128.3940	0.000	1	127.8795	0.529	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:1:	4:4:4:3:	3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4]2C[5])(O[5]C[5])(O)	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]C[4,5]O[5])	C[5](C[4,5]C[4]2C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,6|H<1>}	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|H<1>,5|C<3>}	O(C[5]C[4,5]O[5])	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:3:4:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:N[4]-3:C[4]-4:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]HO)(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]HO)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[4,5]N[5])	126.1980	0.000	1	126.1980	0.000	1	126.1980	0.000	1	126.1980	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,4]-4:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O){2|C<3>,3|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	O(C[5]C[4,5]N[5])	125.4620	0.000	1	125.4620	0.000	1	125.4620	0.000	1	125.1853	0.253	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)(O[4]C[4,5])(C[5]N[5]O){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(C[5]C[4,5]N[5])	124.8250	0.000	1	124.8250	0.000	1	125.1392	0.286	6	125.1853	0.253	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[5]H)(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[5]H)(O[4]C[4,5])(C[5]N[5]O){1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[4,5]N[5])	125.2530	0.000	1	125.2530	0.000	1	125.1392	0.286	6	125.1853	0.253	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O){1|H<1>,1|O<2>,5|C<3>}	O(C[5]C[4,5]N[5])	125.5145	0.477	2	125.4890	0.116	3	125.1392	0.286	6	125.1853	0.253	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(C[5]N[5]O){1|S<2>,2|H<1>,4|C<3>}	O(C[5]C[4,5]N[5])	125.4380	0.000	1	125.4890	0.116	3	125.1392	0.286	6	125.1853	0.253	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,5]-4:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[5]H)(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[5]H)(O[4]C[4,5])(C[5]N[5]O){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[4,5]N[5])	124.2900	0.000	1	124.2900	0.000	1	125.1392	0.286	6	125.1853	0.253	7	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:2:	3:	C[4,5]-4:C[5,6a]-3:O-1:	C[4,6]-3:C[4]-4:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O)	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a])	O(C[5]C[5,6a]C[4,5])	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a]){1|H<1>,2|C<3>,3|C<4>}	O(C[5]C[5,6a]C[4,5])	125.5570	0.000	1	125.5570	0.000	1	125.5570	0.000	1	125.6037	0.058	3	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:2:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:O[4]-2:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HO)(C[5]N[5]O)(O[4]C[4])	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HO)(C[5]N[5]O)(O[4]C[4]){3|C<3>,3|H<1>}	O(C[5]C[4,5]N[5])	125.3900	0.000	1	125.3900	0.000	1	125.6270	0.112	2	125.6037	0.058	3	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:2:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:O[4]-2:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]Cl)(C[5]N[5]O)(O[4]C[4])	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|Cl<1>,1|C<4>,3|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]Cl)(C[5]N[5]O)(O[4]C[4]){3|H<1>,5|C<3>}	O(C[5]C[4,5]N[5])	125.8640	0.000	1	125.8640	0.000	1	125.6270	0.112	2	125.6037	0.058	3	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]CH)(C[5]N[5]O)(N[4]C[4]C)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]CH)(C[5]N[5]O)(N[4]C[4]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[4,5]N[5])	125.9470	0.000	1	125.9470	0.000	1	125.1393	5.045	3	125.6987	1.595	9	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]O)(N[4]C[4]C)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]O)(N[4]C[4]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	O(C[5]C[4,5]N[5])	122.6010	0.000	1	122.6010	0.000	1	125.1393	5.045	3	125.6987	1.595	9	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]C)(C[5]N[5]O)(N[4]C[4]C)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]C)(C[5]N[5]O)(N[4]C[4]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[4,5]N[5])	126.8700	0.000	1	126.8700	0.000	1	125.1393	5.045	3	125.6987	1.595	9	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4]-4:N[4]-3:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(O){1|H<1>,5|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(C[5]N[5]O){1|O<1>,2|H<1>,6|C<3>}	O(C[5]C[4,5]N[5])	125.9783	0.503	6	125.9783	0.253	6	125.9783	0.253	6	125.6987	1.595	9	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:4:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,6]-4:C[4]-4:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[4,5]N[5])	126.2300	0.000	1	127.0065	1.206	2	127.0065	1.206	2	127.0065	1.206	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	3:4:4:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[4,6]-4:C[4]-4:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[4,5]N[5])	127.7830	0.000	1	127.0065	1.206	2	127.0065	1.206	2	127.0065	1.206	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5]-3:S[4]-2:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]S[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]N[5]O)(S[4]C[4])(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]S[4]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[4]C[5]H)(C[5]N[5]O)(S[4]C[4])(H){1|C<3>,1|O<1>,1|O<2>,1|S<2>}	O(C[5]C[4,5]N[5])	127.7170	0.000	1	127.7170	0.000	1	127.7170	0.000	1	127.7170	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5,6]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C[4,5](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O){1|C<4>,3|H<1>,5|C<3>}	O(C[5]C[4,5]N[5])	124.8740	0.000	1	124.8740	0.000	1	125.6205	1.115	2	125.5154	0.435	8	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5,6]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5,6]C[4,5,6]C[5,6a]O[6])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[4,5](C[4,5,6]C[4,5,6]C[5,6a]O[6])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5,6])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<2>,5|C<3>}	O(C[5]C[4,5]N[5])	126.3670	0.000	1	126.3670	0.000	1	125.6205	1.115	2	125.5154	0.435	8	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[4,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	C[4,5](C[4,5]C[4,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|O<2>,2|H<1>,6|C<3>}	O(C[5]C[4,5]N[5])	125.5720	0.000	1	125.5720	0.000	1	125.4803	0.380	6	125.5154	0.435	8	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|H<1>,1|O<2>,6|C<3>}	O(C[5]C[4,5]N[5])	125.6950	0.000	1	125.6950	0.000	1	125.4803	0.380	6	125.5154	0.435	8	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|H<1>,1|N<3>,1|O<2>,5|C<3>}	O(C[5]C[4,5]N[5])	125.3170	0.000	1	125.4038	0.608	4	125.4803	0.380	6	125.5154	0.435	8	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:2:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5,6a]-3:O[4]-2:C[5]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]O)(C[5,6a]C[5,6a]C[6a])(O[4]C[4,5])(C[5]N[5]O){1|N<3>,2|H<1>,5|C<3>}	O(C[5]C[4,5]N[5])	125.4327	0.952	3	125.4038	0.608	4	125.4803	0.380	6	125.5154	0.435	8	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]C)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]C)(C[5]N[5]O)(Cl){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[4,5]N[5])	127.4140	0.000	1	127.4140	0.000	1	127.6490	0.264	3	127.7262	0.200	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]H)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]H)(C[5]N[5]O)(Cl){1|O<1>,2|C<3>}	O(C[5]C[4,5]N[5])	128.2380	0.000	1	128.2380	0.000	1	127.6490	0.264	3	127.7262	0.200	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4])(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4])(C[5]N[5]O)(Cl){1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[4,5]N[5])	127.2950	0.000	1	127.2950	0.000	1	127.6490	0.264	3	127.7262	0.200	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4])(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(O){2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4])(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(C[5]C[4,5]N[5])	127.9580	0.000	1	127.9580	0.000	1	127.9580	0.000	1	127.7262	0.200	4	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4]-4:N[4,5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]N[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]N[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[4,5]N[5])	127.4260	0.000	1	127.4260	0.000	1	127.4260	0.000	1	127.4260	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:3:4:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[6a]-3:C[4]-4:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[6a]C[6a]2)(C[4]C[4]CH)(C[5]N[5]O)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[4,5](C[4,5]C[4]C[5]H)(C[6a]C[6a]2)(C[4]C[4]CH)(C[5]N[5]O){1|O<1>,3|C<3>,4|H<1>}	O(C[5]C[4,5]N[5])	128.8600	0.059	2	128.8600	0.004	2	128.8600	0.004	2	128.8600	0.004	2	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:O-1:	C[4,5,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[4,5]H)(C[5]C[5]H)(O)	C[4,5](C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,5]C[4,5,5,6]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5,6]C[4,5]H)(C[5]C[5]H)(O){2|C<4>,3|H<1>}	C[4,5](C[4,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,5]C[4,5,5,6]C[5]H)(C[5]C[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	O(C[5]C[4,5]C[5])	125.7240	0.000	1	125.7240	0.000	1	125.7240	0.000	1	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]2)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]C[5]O)(H)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]2)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|S<2>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]C[5]O)(H){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[4,5]C[5])	125.6425	0.218	2	125.6425	0.048	2	125.6425	0.048	2	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[5]Cl)(C[4,5]C[4,5]S[5]H)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	C[4,5](C[4,5]C[4,5]C[5]Cl)(C[4,5]C[4,5]S[5]H)(C[5]N[5]O)(Cl){1|C<4>,1|O<1>,3|C<3>}	O(C[5]C[4,5]N[5])	126.9080	0.000	1	126.9080	0.000	1	126.9578	0.764	4	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[6a]O[5])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[4,5](C[4,5]C[4,5]C[6a]O[5])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[4,5]N[5])	127.8990	0.000	1	127.8990	0.000	1	126.9578	0.764	4	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	O(C[5]C[4,5]N[5])	127.2210	0.000	1	127.2210	0.000	1	126.9578	0.764	4	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[4,5](C[4,5]C[5,6a]C[4,5]H)(C[4,5]C[4,5]C[5]Cl)(C[5]N[5]O)(Cl){1|C<4>,1|O<1>,1|O<2>,3|C<3>}	O(C[5]C[4,5]N[5])	125.8030	0.000	1	125.8030	0.000	1	126.9578	0.764	4	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O){2|H<1>,4|C<4>}	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]N[5]O)(H){1|H<1>,1|N<3>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	125.1970	0.000	1	125.1970	0.000	1	125.1970	0.000	1	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[4,5]N[5])	126.9348	0.281	6	126.9348	0.079	6	127.1064	0.272	7	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]O)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]O)(C[5]N[5]O)(H){1|C<3>,1|N<3>,2|H<1>,2|O<1>}	O(C[5]C[4,5]N[5])	128.1360	0.000	1	128.1360	0.000	1	127.1064	0.272	7	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4]H)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]C[4]H)(C[5]N[5]O)(Cl){1|C<4>,1|O<1>,3|C<3>}	O(C[5]C[4,5]N[5])	126.2270	0.000	1	126.2270	0.000	1	127.0377	0.574	3	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]HH)(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[4]HH)(C[5]N[5]O)(Cl){1|O<1>,3|C<3>}	O(C[5]C[4,5]N[5])	127.1590	0.000	1	127.1590	0.000	1	127.0377	0.574	3	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:Cl-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]2C[4])(C[5]N[5]O)(Cl)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|C<4>,1|O<1>,4|C<3>}	C[4,5](C[4,5]C[4]C[5]Cl)(C[4]C[6a]2C[4])(C[5]N[5]O)(Cl){1|O<1>,2|H<1>,5|C<3>}	O(C[5]C[4,5]N[5])	127.7270	0.000	1	127.7270	0.000	1	127.0377	0.574	3	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CF)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|O<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CF)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	126.6900	0.000	1	126.6900	0.000	1	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	130.7280	0.000	1	130.7280	0.000	1	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|F<1>,1|O<1>}	O(C[5]C[4,5]N[5])	127.4110	0.000	1	128.5815	8.156	4	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>}	O(C[5]C[4,5]N[5])	129.2400	0.000	1	128.5815	8.156	4	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<4>}	O(C[5]C[4,5]N[5])	132.1940	0.000	1	128.5815	8.156	4	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|O<2>,2|C<4>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|O<2>,2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	125.4810	0.000	1	128.5815	8.156	4	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HS)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|S<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HS)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	126.4690	0.000	1	126.4690	0.000	1	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C[6])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	128.5110	0.911	2	128.5110	0.829	2	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[4,5]N[5])	127.6140	0.000	1	127.8750	0.072	3	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(H){1|O<1>,3|H<1>}	O(C[5]C[4,5]N[5])	128.0055	0.206	2	127.8750	0.072	3	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HO)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HO)(C[5]N[5]O)(H){1|O<1>,3|H<1>}	O(C[5]C[4,5]N[5])	127.2900	0.000	1	127.2900	0.000	1	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CC)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,4|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	128.2945	0.043	2	128.2945	0.002	2	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[4,5]N[5])	127.7290	0.208	4	128.6901	1.506	7	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]CH)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	129.9717	0.378	3	128.6901	1.506	7	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[4,5]N[5])	127.6487	0.292	6	127.8186	0.161	8	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|C<4>}	O(C[5]C[4,5]N[5])	128.3285	0.086	2	127.8186	0.161	8	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[5]S[4]H)(C[4]S[4]OS)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|S<2>}	C[4,5](C[4,5]C[5]S[4]H)(C[4]S[4]OS)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]C[4,5]N[5])	128.4160	0.000	1	128.4160	0.000	1	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[6a]C[4]C[5])(C[4]C[4]HH)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[4,5](C[4,5]C[6a]C[4]C[5])(C[4]C[4]HH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[4,5]N[5])	127.5475	0.022	2	127.5475	0.000	2	128.1706	1.654	33	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O)	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[4,5]N[5])	127.1183	0.518	6	127.1183	0.268	6	127.0590	0.248	7	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O)	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[4,5](C[4,6]C[6,6a]C[4,6]H)(C[4,5]C[4,6]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(C[5]C[4,5]N[5])	126.7030	0.000	1	126.7030	0.000	1	127.0590	0.248	7	127.5851	1.642	58	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:2:	3:	C[4,5]-4:C[5,6a]-3:O-1:	C[4,6]-4:C[4]-4:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O)	C[4,5](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a])	O(C[5]C[5,6a]C[4,5])	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,3|C<3>,4|H<1>}	C[4,5](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(C[5]C[5,6a]O)(O[5]C[5,6a]){1|H<1>,2|C<3>,3|C<4>}	O(C[5]C[5,6a]C[4,5])	126.4620	0.000	1	126.4620	0.000	1	126.4620	0.000	1	126.4620	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:C[5]-3:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(O)	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]O)(CCHH)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(O){1|C<3>,4|C<4>}	C[4,5](C[4,5]C[4,5]C[5]C)2(C[5]C[5]O)(CCHH){1|O<1>,2|C<3>,3|C<4>}	O(C[5]C[4,5]C[5])	124.2730	0.321	2	124.2730	0.103	2	124.2730	0.103	2	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5,6]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5,6]C[4,6]C[5]O[6])(C[4]C[4,6]HH)(C[5]N[5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5,6]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[4,5](C[4,5,6]C[4,6]C[5]O[6])(C[4]C[4,6]HH)(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[4,5]N[5])	126.8997	0.176	3	126.8997	0.031	3	126.8997	0.031	3	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CC)(C[5]N[5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CC)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	127.7145	0.049	2	127.7145	0.002	2	127.9879	0.535	17	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[4,5]N[5])	127.9275	0.439	4	128.4506	0.305	10	127.9879	0.535	17	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|H<1>}	O(C[5]C[4,5]N[5])	128.7993	0.262	6	128.4506	0.305	10	127.9879	0.535	17	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[4,5]N[5])	127.0217	0.110	3	127.1720	0.048	5	127.9879	0.535	17	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[4,5]-4:C[4]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]N[5]O)(CH3){1|C<3>,1|O<1>,2|C<4>}	O(C[5]C[4,5]N[5])	127.3975	0.008	2	127.1720	0.048	5	127.9879	0.535	17	127.5018	1.651	22	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	3:4:3:3:	3:	C[4,5]-4:C[5]-4:O-1:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a]H)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(C[5]C[5]O)(N[4]C[4]C)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a]H)(O){1|C<4>,7|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(C[5]C[5]O)(N[4]C[4]C){1|O<1>,2|H<1>,7|C<3>}	O(C[5]C[4,5]C[5])	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:3:1:	3:	C[4,5]-4:C[5,5]-4:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5,5]C[5]2O[5])(O)	C[4,5](C[4,5]C[4,6]C[6a]O[5])(C[4,6]C[4,6]C[6]H)(C[5]C[5,5]O)(H)	O(C[5]C[4,5]C[5,5])	C[5](C[4,5]C[4,5]C[4,6]H)(C[5,5]C[5]2O[5])(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>,5|C<4>}	C[4,5](C[4,5]C[4,6]C[6a]O[5])(C[4,6]C[4,6]C[6]H)(C[5]C[5,5]O)(H){2|H<1>,3|C<4>,4|C<3>}	O(C[5]C[4,5]C[5,5])	128.1770	0.000	1	128.3675	0.073	2	128.3675	0.073	2	126.1472	4.209	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:3:1:	3:	C[4,5]-4:C[5,5]-4:O-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5,5]C[5]2O[5])(O)	C[4,5](C[4,5]C[4,6]C[6a]O[5])(C[4,6]C[4,6]C[6]H)(C[5]C[5,5]O)(H)	O(C[5]C[4,5]C[5,5])	C[5](C[4,5]C[4,5]C[4,6]H)(C[5,5]C[5]2O[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,4|C<4>}	C[4,5](C[4,5]C[4,6]C[6a]O[5])(C[4,6]C[4,6]C[6]H)(C[5]C[5,5]O)(H){2|H<1>,3|C<4>,4|C<3>}	O(C[5]C[4,5]C[5,5])	128.5580	0.000	1	128.3675	0.073	2	128.3675	0.073	2	126.1472	4.209	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-4:O-1:	C[4,3x5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]HH)(O)	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]O)(H)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]HH)(O){2|H<1>,4|C<4>}	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]O)(H){1|O<2>,2|H<1>,6|C<4>}	O(C[5]C[4,5]C[5])	124.4090	0.000	1	124.4330	0.001	2	124.4330	0.001	2	126.1472	4.209	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-4:O-1:	C[4,3x5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]HH)(O)	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]O)(H)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]HH)(O){3|C<4>,3|H<1>}	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]O)(H){1|O<2>,4|C<4>,4|H<1>}	O(C[5]C[4,5]C[5])	124.4570	0.000	1	124.4330	0.001	2	124.4330	0.001	2	126.1472	4.209	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-4:O-1:	C[4,4]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,4]C[4,5]H)(C[5]C[5]HH)(O)	C[4,5](C[4,4]C[4,6,6]C[4,4]H)(C[4,5]C[4,4]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,4]C[4,5]H)(C[5]C[5]HH)(O){2|C<4>,4|H<1>}	C[4,5](C[4,4]C[4,6,6]C[4,4]H)(C[4,5]C[4,4]C[5]H)(C[5]C[5]O)(H){2|C<4>,6|H<1>}	O(C[5]C[4,5]C[5])	125.1350	0.000	1	125.1350	0.000	1	125.1350	0.000	1	126.1472	4.209	5	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:3:4:	3:	C[4,5]-4:C[5]-4:O-1:	C[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]2C)(C[5]C[5]HH)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]C[5]O)(CH3)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]2C)(C[5]C[5]HH)(O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]C[5]O)(CH3){1|C<3>,2|C<4>,6|H<1>}	O(C[5]C[4,5]C[5])	124.5800	0.000	1	124.5800	0.000	1	124.5800	0.000	1	124.5800	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	863	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:4:1:	4:4:4:3:	3:	C[4,5]-4:C[5]-4:O-1:	C[4]-4:C[4]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4]2C[5])(C[5]C[5]CH)(O)	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[4,5]C[5])	C[5](C[4,5]C[4]2C[5])(C[5]C[5]CH)(O){1|C<4>,2|C<3>,6|H<1>}	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]C[5]HH)(C[5]C[5]O){2|C<4>,3|H<1>,5|C<3>}	O(C[5]C[4,5]C[5])	126.8600	0.000	1	126.8600	0.000	1	126.8600	0.000	1	126.8600	0.000	1	127.1835	2.865	173	127.3258	2.559	248
818	478	893	0:SP2_SP2_SP3	C[5,5]	C[4,5,5]	O	4:3:2:	4:4:3:1:	3:3:	C[4,5,5]-4:C[5,5]-3:O-2:	C[4,5]-4:C[4,5]-4:C[5,5]-3:H-1:	C[5,5]-3:C[6a]-3:	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]H)(OC[6a])	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]O)(H)	O(C[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]H)(OC[6a]){1|O<2>,4|F<1>}	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]O)(H){1|H<1>,1|O<2>}	O(C[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)	117.2155	3.039	4	117.2155	9.233	4	117.2155	9.233	4	117.2155	9.233	4	117.2155	9.233	4	117.4464	4.926	7
818	478	893	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:2:	3:3:4:3:	3:4:	C[4,5]-4:N[5]-2:O-2:	C[5,6a]-3:N[4]-3:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4])	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]CC)(C[5]N[5]O)	O(C[5]C[4,5]N[5])(C[4]C[4]N[4]H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4]){2|C<4>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]CC)(C[5]N[5]O){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[4,5]N[5])(C[4]C[4]N[4]H)	118.7060	0.000	1	118.7060	0.000	1	118.7060	0.000	1	118.7060	0.000	1	117.7543	0.679	3	117.4464	4.926	7
818	478	893	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:2:2:	3:4:3:3:	3:4:	C[4,5]-4:N[5]-2:O-2:	C[5,6a]-3:C[4]-4:N[4]-3:C[5]-3:	C[5]-3:C[4]-4:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4])	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(N[4]C[6a]C[4])(C[5]N[5]O)	O(C[5]C[4,5]N[5])(C[4]C[4]N[4]H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4]){6|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(N[4]C[6a]C[4])(C[5]N[5]O){1|H<1>,1|O<1>,8|C<3>}	O(C[5]C[4,5]N[5])(C[4]C[4]N[4]H)	117.2840	0.000	1	117.2840	0.000	1	117.2840	0.000	1	117.2840	0.000	1	117.7543	0.679	3	117.4464	4.926	7
818	478	893	0:SP2_SP2_SP3	C[5]	C[4,5]	O	4:3:2:	3:4:3:3:	3:3:	C[4,5]-4:C[5]-3:O-2:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5]-3:C-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a])(OC)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(C[5]C[5]O)(N[4]C[4]C)	O(C[5]C[4,5]C[5])(CCO)	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a])(OC){1|C<4>,7|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(C[5]C[5]O)(N[4]C[4]C){1|H<1>,1|O<1>,7|C<3>}	O(C[5]C[4,5]C[5])(CCO)	117.2730	0.000	1	117.2730	0.000	1	117.2730	0.000	1	117.2730	0.000	1	117.7543	0.679	3	117.4464	4.926	7
818	478	930	0:SP2_SP2_SP3	C[5,5]	C[4,5,5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[4,5,5,6]-4:C[3x5,3x6]-4:C-3:	C[4,4,5,6,6]-4:C[4,5,5,3x6]-4:C[5,5]-3:H-1:	C[5,5]-3:Br-1:Br-1:	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(CBr2)	C[4,5,5,6](C[4,4,5,6,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[4,5,5,3x6]C[4,4,5,6,6]C[3x5,3x6]H)(C[5,5]C[3x5,3x6]C)(H)	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(CBr2){1|C<3>,2|C<4>,4|H<1>}	C[4,5,5,6](C[4,4,5,6,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[4,5,5,3x6]C[4,4,5,6,6]C[3x5,3x6]H)(C[5,5]C[3x5,3x6]C)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	130.7100	0.000	1	130.7100	0.000	1	130.7100	0.000	1	130.7100	0.000	1	130.7100	0.000	1	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5,5]	C	4:2:3:	4:4:4:3:	3:3:1:	C[4,5,5]-4:O[5]-2:C-3:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:C-3:H-1:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5,5])(CCH)	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]S[5]CH)(C[5]O[5]C)	C(C[5]C[4,5,5]O[5])(COO)(H)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5,5])(CCH){1|S<2>,3|H<1>,5|C<4>}	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]S[5]CH)(C[5]O[5]C){2|H<1>,4|C<4>}	C(C[5]C[4,5,5]O[5])(COO)(H)	125.3200	0.000	1	125.3200	0.000	1	125.3200	0.000	1	125.3200	0.000	1	125.3200	0.000	1	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5,6]	C	4:3:3:	4:4:3:3:	3:2:1:	C[4,5,6]-4:C[5]-3:C-3:	C[4,5,6]-4:C[3,4]-4:C[6]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO)	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C)	C(C[5]C[4,5,6]C[5])(OC)(O)	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO){1|O<1>,2|C<3>,3|C<4>}	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[4,5,6]C[5])(OC)(O)	127.0080	0.000	1	127.0080	0.000	1	127.0080	0.000	1	127.0080	0.000	1	127.0080	0.000	1	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	3:4:3:3:	3:3:1:	C[4,5]-4:N[5]-3:C-3:	C[5,6a]-3:C[4]-4:C[5]-3:N[4]-3:	C[5]-3:C-3:H-1:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]C)(N[4]C[4]C)	C(C[5]C[4,5]N[5])(CCH)(H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH){2|H<1>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[4]HH)(C[5]N[5]C)(N[4]C[4]C){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[4,5]N[5])(CCH)(H)	121.6300	0.000	1	121.6300	0.000	1	121.6300	0.000	1	121.6300	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO)	C[4,5](C[4,5]C[4]S[5]H)(C[4]C[4]O)(C[5]C[5]C)(H)	C(C[5]C[4,5]C[5])(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO){1|C<4>,1|H<1>,1|O<1>}	C[4,5](C[4,5]C[4]S[5]H)(C[4]C[4]O)(C[5]C[5]C)(H){2|Cl<1>,1|H<1>}	C(C[5]C[4,5]C[5])(OH)(O)	122.2200	0.000	1	122.2200	0.000	1	122.2200	0.000	1	122.2200	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CC[6a]H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H)	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(CC[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]H)(C[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(H)	131.8190	0.000	1	131.8190	0.000	1	131.8190	0.000	1	126.8530	49.322	2	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	4:4:3:1:	3:3:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]O[5])(CC[6a]O)	C[4,5](C[4,5]C[4]O[5]C)(C[4]C[4]HH)(C[5]C[5]C)(H)	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]O[5])(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]O[5]C)(C[4]C[4]HH)(C[5]C[5]C)(H){1|C<3>,2|H<1>}	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	121.8870	0.000	1	121.8870	0.000	1	121.8870	0.000	1	126.8530	49.322	2	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	4:4:3:1:	3:4:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5,6]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO)	C[4,5](C[4,5,6]C[4,6]N[5,6]C)(C[4]C[4,6]HH)(C[5]C[5]C)(H)	C(C[5]C[4,5]C[5])(CH3)(O)	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5,6]C[4,6]N[5,6]C)(C[4]C[4,6]HH)(C[5]C[5]C)(H){2|C<4>,2|H<1>}	C(C[5]C[4,5]C[5])(CH3)(O)	124.8490	0.000	1	124.8490	0.000	1	124.8490	0.000	1	124.8490	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	4:4:3:2:	3:3:1:	C[4,5]-4:C[5]-3:C-3:	C[4,5]-4:C[4]-4:C[5]-3:O-2:	C[5]-3:C[6a]-3:O-1:	C[5](C[4,5]C[4,5]C[4]O)(C[5]C[5]H)(CC[6a]O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(OH)	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4,5]C[4]O)(C[5]C[5]H)(CC[6a]O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(OH){5|H<1>}	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	121.7730	0.000	1	121.7730	0.000	1	121.7730	0.000	1	121.7730	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:3:3:	4:4:3:4:	3:1:1:	C[4,5]-4:C[5]-3:C-3:	Si[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]C[5]C)(CHH)	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]C)(CH3)	C(C[5]C[4,5]C[5])(H)2	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]C[5]C)(CHH){2|N<3>,3|C<4>}	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]C)(CH3){3|C<3>,3|C<4>}	C(C[5]C[4,5]C[5])(H)2	126.3160	0.000	1	126.3160	0.000	1	126.3160	0.000	1	126.3160	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[4,5]-4:C[5]-4:C-3:	C[4,5]-4:C[4]-3:C[5]-3:Cl-1:	C[5]-3:C-4:Cl-1:	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC)	C[4,5](C[4,5]C[6a]N[4]O[5])(C[4]N[4]O)(C[5]C[5]C)(Cl)	C(C[5]C[4,5]C[5])(CH3)(Cl)	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC){1|C<3>,1|N<3>,1|O<1>}	C[4,5](C[4,5]C[6a]N[4]O[5])(C[4]N[4]O)(C[5]C[5]C)(Cl){2|H<1>,3|C<3>}	C(C[5]C[4,5]C[5])(CH3)(Cl)	125.7320	0.000	1	125.7320	0.000	1	125.7320	0.000	1	125.7320	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[4,5]-4:C[5]-4:C-3:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCH)	C[4,5](C[4,5]C[4,5]C[5]C)(C[4,5]C[4,5]C[5]H)(C[5]C[5]C)(H)	C(C[5]C[4,5]C[5])(CH3)(H)	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCH){1|C<3>,2|H<1>,3|C<4>}	C[4,5](C[4,5]C[4,5]C[5]C)(C[4,5]C[4,5]C[5]H)(C[5]C[5]C)(H){1|S<2>,3|C<4>,5|H<1>}	C(C[5]C[4,5]C[5])(CH3)(H)	126.2920	0.000	1	126.2920	0.000	1	126.2920	0.000	1	126.2920	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	930	0:SP2_SP2_SP3	C[5]	C[4,5]	C	4:4:3:	4:4:3:3:	3:1:1:	C[4,5]-4:C[5]-4:C-3:	C[4]-4:C[4]-4:C[5]-3:N[5]-3:	C[5]-3:H-1:H-1:	C[5](C[4,5]C[4]2N[5])(C[5]C[5]HH)(CHH)	C[4,5](C[4]N[4]HH)2(C[5]C[5]C)(N[5]C[5]C)	C(C[5]C[4,5]C[5])(H)2	C[5](C[4,5]C[4]2N[5])(C[5]C[5]HH)(CHH){1|C<4>,1|N<3>,6|H<1>}	C[4,5](C[4]N[4]HH)2(C[5]C[5]C)(N[5]C[5]C){1|C<3>,4|H<1>}	C(C[5]C[4,5]C[5])(H)2	125.1680	0.000	1	125.1680	0.000	1	125.1680	0.000	1	125.1680	0.000	1	124.7686	9.905	10	125.4403	10.325	13
818	478	941	0:SP2_SP2_SP3	C[5]	C[4,5]	N	4:3:2:	3:4:3:2:	3:3:	C[4,5]-4:C[5,6a]-3:N-2:	C[4,6]-3:C[4]-4:C[5]-3:O[5]-2:	C[5]-3:N-3:	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(NN)	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]N)(O[5]C[5,6a])	N(C[5]C[5,6a]C[4,5])(NC[6a]H)	C[5](C[4,5]C[4,6]C[4]O[5])(C[5,6a]C[5,6a]C[6a])(NN){1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[5]C[5,6a]N)(O[5]C[5,6a]){1|H<1>,2|C<3>,3|C<4>}	N(C[5]C[5,6a]C[4,5])(NC[6a]H)	118.2930	0.000	1	118.2930	0.000	1	118.2930	0.000	1	118.2930	0.000	1	119.2235	1.732	2	119.2235	1.732	2
818	478	941	0:SP2_SP2_SP3	C[5]	C[4,5]	N	4:3:2:	4:4:3:3:	3:4:	C[4,5]-4:N[5]-3:N-2:	C[4]-4:C[4]-4:C[5]-3:N[5]-3:	C[5]-3:S-4:	C[5](C[4,5]C[4]2N[5])(N[5]C[5]H)(NS)	C[4,5](C[4]C[5a]C[4]H)2(C[5]N[5]N)(N[5]C[5]H)	N(C[5]C[4,5]N[5])(SC[6a]OO)	C[5](C[4,5]C[4]2N[5])(N[5]C[5]H)(NS){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[4,5](C[4]C[5a]C[4]H)2(C[5]N[5]N)(N[5]C[5]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N(C[5]C[4,5]N[5])(SC[6a]OO)	120.1540	0.000	1	120.1540	0.000	1	120.1540	0.000	1	120.1540	0.000	1	119.2235	1.732	2	119.2235	1.732	2
818	478	951	0:SP2_SP-NON_SP3	C[5,5]	C[4,5,5]	H	4:3:1:	4:4:3:2:	3:	C[4,5,5]-4:C[5,5]-3:H-1:	C[4,5]-4:C[4,5]-4:C[5,5]-3:O-2:	C[5,5]-3:	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]O)(H)	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]H)(OC[6a])	H(C[5,5]C[4,5,5]C[5,5])	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]O)(H){1|H<1>,4|F<1>}	C[4,5,5](C[4,5]C[4,5,5]FF)2(C[5,5]C[5,5]H)(OC[6a]){1|H<1>,1|O<2>}	H(C[5,5]C[4,5,5]C[5,5])	127.6980	0.589	4	127.6980	0.347	4	127.6980	0.347	4	127.6980	0.347	4	127.6980	0.347	4	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5,6]	C[4,5,6]	H	4:4:1:	4:4:3:1:	3:	C[4,5,6]-4:C[5,6,6]-4:H-1:	C[4,5,5,6]-4:C[4,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[4,5,6]C[4,5,5,6]C[4,5,6]H)(C[5,6,6]C[4,5,4x6]C[5,6]H)(H)	C[4,5,6](C[4,5,5,6]C[4,5,5,6,6]C[4,5,5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,6,6]H)(H)	H(C[5,6]C[4,5,6]C[5,6,6])	C[5,6](C[4,5,6]C[4,5,5,6]C[4,5,6]H)(C[5,6,6]C[4,5,4x6]C[5,6]H)(H){1|C<4>,3|C<3>,3|H<1>}	C[4,5,6](C[4,5,5,6]C[4,5,5,6,6]C[4,5,5,6]H)(C[4,5,6]C[4,5,5,6]C[5,6]H)(C[5,6]C[5,6,6]H)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[5,6]C[4,5,6]C[5,6,6])	119.9000	0.000	1	119.9000	0.000	1	119.9000	0.000	1	119.9000	0.000	1	119.9000	0.000	1	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5,5]	H	4:3:1:	4:4:4:3:	3:	C[4,5,5]-4:C[5]-3:H-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H)	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H)	H(C[5]C[4,5,5]C[5])	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H){1|H<1>,2|C<3>,2|O<1>,4|C<4>}	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H){1|C<3>,1|S<2>,2|C<4>,3|H<1>,3|O<1>}	H(C[5]C[4,5,5]C[5])	121.4540	0.000	1	122.1925	1.091	2	122.1925	1.091	2	122.1925	1.091	2	122.1925	1.091	2	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5,5]	H	4:3:1:	4:4:4:3:	3:	C[4,5,5]-4:C[5]-3:H-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H)	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H)	H(C[5]C[4,5,5]C[5])	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(C[5]S[5]H)(H){1|H<1>,2|C<3>,4|C<4>}	C[4,5,5](C[4,5,5]C[4,5]C[5]2)(C[4,5]C[4,5]S[5]H)(C[5]C[5]CC)(C[5]C[5]H){1|C<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	H(C[5]C[4,5,5]C[5])	122.9310	0.000	1	122.1925	1.091	2	122.1925	1.091	2	122.1925	1.091	2	122.1925	1.091	2	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:3:2:2:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[5]-3:O[4]-2:O[5]-2:	C[5]-3:	C[5](C[4,5]C[4,5]O[4]O[5])(C[5]C[5]H)(H)	C[4,5](C[4,5]C[5,6a]2Ge[4])(C[5]C[5]H)(O[4]Ge[4])(O[5]C[5])	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]O[4]O[5])(C[5]C[5]H)(H){1|Ge<4>,1|O<1>,2|C<3>}	C[4,5](C[4,5]C[5,6a]2Ge[4])(C[5]C[5]H)(O[4]Ge[4])(O[5]C[5]){1|H<1>,1|O<1>,6|C<3>}	H(C[5]C[4,5]C[5])	124.9340	0.000	1	124.9340	0.000	1	124.9340	0.000	1	125.1557	0.039	3	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:3:2:2:	3:	C[4,5]-4:C[5]-3:H-1:	C[4]-4:C[5]-3:O[4]-2:O[5]-2:	C[5]-3:	C[5](C[4,5]C[4]O[4]O[5])(C[5]C[5]H)(H)	C[4,5](C[4]C[4]HO)(C[5]C[5]H)(O[4]C[4])(O[5]C[5])	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4]O[4]O[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[4,5](C[4]C[4]HO)(C[5]C[5]H)(O[4]C[4])(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>}	H(C[5]C[4,5]C[5])	125.2665	0.063	2	125.2665	0.004	2	125.2665	0.004	2	125.1557	0.039	3	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:3:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:N[4]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]N[4]H)(C[5]O[5]H)(H)	C[4,5](C[4,5]C[6a]C[4]O[5])(N[4]C[6a]C[4])(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]N[4]H)(C[5]O[5]H)(H){3|C<3>}	C[4,5](C[4,5]C[6a]C[4]O[5])(N[4]C[6a]C[4])(C[5]C[5]H)(H){1|H<1>,1|O<1>,4|C<3>}	H(C[5]C[4,5]C[5])	125.7550	0.000	1	125.7550	0.000	1	125.7550	0.000	1	125.7550	0.000	1	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:3:3:3:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[5]-3:N[4]-3:C-3:	C[5]-3:	C[5](C[4,5]C[4,5]N[4]C)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]N[4]C)(C[5]C[5]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO){1|O<1>,1|O<2>,2|H<1>}	H(C[5]C[4,5]C[5])	124.9565	0.647	2	124.9565	0.419	2	124.9565	0.419	2	124.9565	0.419	2	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,3x5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]H)(H)	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,3x5]C[4]H)(C[5]C[5,5]H)(H){2|H<1>,4|C<4>}	C[4,5](C[4,3x5]C[4,5]C[5,5]2)(C[4]C[4,5]HH)(C[5]C[5]H)(H){3|H<1>,5|C<4>}	H(C[5]C[4,5]C[5])	119.7800	0.000	1	119.7800	0.000	1	119.7800	0.000	1	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,4,5]C[4,5]H)(C[5]Ge[4,5]H)(H)	C[4,5](C[4,4,5]C[4,4,5]Ge[4,5]H)(C[4,5]C[4,4,5]C[5]H)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,4,5]C[4,5]H)(C[5]Ge[4,5]H)(H){1|Ge<4>,1|C<4>,2|C<3>,2|H<1>}	C[4,5](C[4,4,5]C[4,4,5]Ge[4,5]H)(C[4,5]C[4,4,5]C[5]H)(C[5]C[5]H)(H){1|Ge<4>,2|C<3>,3|H<1>}	H(C[5]C[4,5]C[5])	119.6825	0.094	2	119.6825	0.009	2	119.6825	0.009	2	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5,5,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5,5,6]C[4,5]H)(C[5]C[5]H)(H)	C[4,5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[5])(C[4,5]C[4,5,6]C[5]H)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5,5,6]C[4,5]H)(C[5]C[5]H)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[4,5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[5])(C[4,5]C[4,5,6]C[5]H)(C[5]C[5]H)(H){1|O<2>,2|O<1>,3|C<4>,3|H<1>}	H(C[5]C[4,5]C[5])	123.4010	0.000	1	123.4010	0.000	1	123.4010	0.000	1	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5,5]C[4]H)(C[5]O[5]H)(H)	C[4,5](C[4,5,5]C[4,5]C[5]O[5])(C[4]C[4,5]C[5]H)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5,5]C[4]H)(C[5]O[5]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[4,5](C[4,5,5]C[4,5]C[5]O[5])(C[4]C[4,5]C[5]H)(C[5]C[5]H)(H){1|C<3>,3|C<4>,4|H<1>}	H(C[5]C[4,5]C[5])	125.6270	0.000	1	125.6270	0.000	1	125.6270	0.000	1	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H)	C[4,5](C[4,5]C[5,6a]C[5]O[4])(C[4,5]O[4]O[5]H)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[4,5](C[4,5]C[5,6a]C[5]O[4])(C[4,5]O[4]O[5]H)(C[5]C[5]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[5]C[4,5]C[5])	125.8830	0.000	1	125.8830	0.000	1	124.8935	1.958	2	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H)	C[4,5](C[4,5]N[4,5]C[6a]C[5])(C[4,5]N[4,5]O[5]H)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]2H)(C[5]O[5]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[4,5](C[4,5]N[4,5]C[6a]C[5])(C[4,5]N[4,5]O[5]H)(C[5]C[5]H)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[5]C[4,5]C[5])	123.9040	0.000	1	123.9040	0.000	1	124.8935	1.958	2	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]H)(H){1|O<1>,2|H<1>,3|C<3>}	H(C[5]C[4,5]C[5])	123.9990	0.000	1	123.9990	0.000	1	123.9990	0.000	1	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]ClH)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H){1|Cl<1>,1|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]ClH)(C[5]C[5]H)(H){1|C<2>,1|O<2>,3|H<1>}	H(C[5]C[4,5]C[5])	123.7570	0.000	1	123.7570	0.000	1	124.4490	0.519	4	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]2C[4])(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]2C[4])(C[5]C[5]H)(H){1|Y<14>,1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(C[5]C[4,5]C[5])	123.9270	0.000	1	123.9270	0.000	1	124.4490	0.519	4	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]H)(H)	C[4,5](C[4,5]O[4]O[5]C)(C[4]C[6a]O[4]C)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[4,5](C[4,5]O[4]O[5]C)(C[4]C[6a]O[4]C)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	H(C[5]C[4,5]C[5])	125.0560	0.264	2	125.0560	0.070	2	124.4490	0.519	4	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C[5]-3:H-1:	C[4,6]-4:C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]O[5]H)(H)	C[4,5](C[4,6]C[6,6a]C[4,6]C)(C[4,5]C[4,6]O[5]H)(C[5]C[5]H)(H)	H(C[5]C[4,5]C[5])	C[5](C[4,5]C[4,5]C[4,6]H)(C[5]O[5]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[4,5](C[4,6]C[6,6a]C[4,6]C)(C[4,5]C[4,6]O[5]H)(C[5]C[5]H)(H){2|H<1>,3|C<3>}	H(C[5]C[4,5]C[5])	125.6550	0.027	2	125.6550	0.001	2	125.6550	0.001	2	123.6475	5.213	14	123.8611	5.235	21	124.1486	6.839	28
818	478	951	0:SP2_SP-NON_SP3	C[5]	C[4,5]	H	4:3:1:	4:4:3:4:	3:	C[4,5]-4:C[5]-3:H-1:	Si[4,5]-4:C[4,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]N[5]C)(H)	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]H)(CH3)	H(C[5]C[4,5]C[5])	C[5](C[4,5]Si[4,5]C[4,5]C)(C[5]N[5]C)(H){1|N<3>,2|C<3>,2|C<4>}	C[4,5](Si[4,5]C[4,5]N[5]N)(C[4,5]C[4,5]C[5]C)(C[5]C[5]H)(CH3){3|C<3>,3|C<4>}	H(C[5]C[4,5]C[5])	118.8830	0.000	1	118.8830	0.000	1	118.8830	0.000	1	118.8830	0.000	1	123.8611	5.235	21	124.1486	6.839	28
818	478	956	0:SP2_SP2_SP3	C[5]	C[4,5]	N	4:3:3:	4:3:3:3:	3:4:4:	C[4,5]-4:C[5]-3:N-3:	Ge[4,5]-4:C[4]-3:C[5]-3:N-3:	C[5]-3:C-4:C-4:	C[5](C[4,5]Ge[4,5]C[4]N)(C[5]C[5]N)(NCC)	C[4,5](Ge[4,5]C[4]C[5]W)(C[4]C[4]N)(C[5]C[5]N)(NCC)	N(C[5]C[4,5]C[5])(CH3)2	C[5](C[4,5]Ge[4,5]C[4]N)(C[5]C[5]N)(NCC){1|C<3>,1|C<4>,1|W<9>,2|N<3>}	C[4,5](Ge[4,5]C[4]C[5]W)(C[4]C[4]N)(C[5]C[5]N)(NCC){1|C<4>,3|N<3>}	N(C[5]C[4,5]C[5])(CH3)2	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1
818	478	956	0:SP2_SP3_SP3	C[5]	C[4,5]	N	4:3:3:	3:4:4:3:	3:4:4:	C[4,5]-4:C[5]-3:N-3:	C[5,6a]-3:C[4]-4:C[4]-4:C[5]-3:	C[5]-3:C-4:S-4:	C[5](C[4,5]C[5,6a]C[4]2)(C[5]C[5,6a]H)(NCS)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(C[4]C[4]HH)(C[5]C[5]N)	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	C[5](C[4,5]C[5,6a]C[4]2)(C[5]C[5,6a]H)(NCS){1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(C[4]C[4]HH)(C[5]C[5]N){4|C<3>,4|H<1>}	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	122.3270	0.000	1	122.3270	0.000	1	122.3270	0.000	1	122.3270	0.000	1	122.3270	0.000	1	122.3270	0.000	1
818	478	960	0:SP2_SP2_SP3	C[5]	C[3x4,3x6]	N[5]	4:2:2:	4:4:4:3:	3:4:	C[3x4,3x6]-4:N[5]-2:O[5]-2:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C[5]-3:	C[5]-3:C[5]-4:	C[5](C[3x4,3x6]C[3x4,3x6]3)(N[5]C[5])(O[5]C[5])	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(C[5]N[5]O[5])	N[5](C[5]C[3x4,3x6]O[5])(C[5]C[5]HH)	C[5](C[3x4,3x6]C[3x4,3x6]3)(N[5]C[5])(O[5]C[5]){3|C<4>,7|H<1>}	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(C[5]N[5]O[5]){3|C<4>,3|H<1>}	N[5](C[5]C[3x4,3x6]O[5])(C[5]C[5]HH){2|H<1>,3|C<4>}	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	126.4435	7.377	2
818	478	960	0:SP2_SP2_SP3	C[5]	C[4]	N[5]	4:2:2:	4:3:2:4:	3:4:	C[4]-4:N[5]-2:O[5]-2:	C[4]-4:C[5]-3:O[4]-2:C-4:	C[5]-3:C[5]-4:	C[5](C[4]C[4]O[4]C)(N[5]C[5])(O[5]C[5])	C[4](C[4]C[6a]N[4]H)(C[5]N[5]O[5])(O[4]N[4])(CH3)	N[5](C[5]C[4]O[5])(C[5]C[5]CH)	C[5](C[4]C[4]O[4]C)(N[5]C[5])(O[5]C[5]){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[4](C[4]C[6a]N[4]H)(C[5]N[5]O[5])(O[4]N[4])(CH3){2|C<3>,3|C<4>}	N[5](C[5]C[4]O[5])(C[5]C[5]CH){1|O<2>,2|C<4>,2|H<1>}	128.3640	0.000	1	128.3640	0.000	1	128.3640	0.000	1	128.3640	0.000	1	128.3640	0.000	1	126.4435	7.377	2
818	478	960	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:2:1:	4:3:3:2:	3:2:	C[4,5]-4:N[5]-2:Cl-1:	C[4]-4:N[4]-3:C[5]-3:S[5]-2:	C[5]-3:S[5]-2:	C[5](C[4,5]C[4]N[4]S[5])(N[5]S[5])(Cl)	C[4,5](C[4]C[6a]C[4]Cl)(N[4]C[6a]C[4])(C[5]N[5]Cl)(S[5]S[5])	N[5](C[5]C[4,5]Cl)(S[5]S[5])	C[5](C[4,5]C[4]N[4]S[5])(N[5]S[5])(Cl){1|Cl<1>,3|C<3>}	C[4,5](C[4]C[6a]C[4]Cl)(N[4]C[6a]C[4])(C[5]N[5]Cl)(S[5]S[5]){1|O<1>,4|C<3>}	N[5](C[5]C[4,5]Cl)(S[5]S[5]){1|C<4>,1|N<3>}	124.0650	0.000	1	124.0650	0.000	1	124.0650	0.000	1	124.0650	0.000	1	114.5907	23.795	7	114.5907	23.795	7
818	478	960	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:2:2:	3:3:4:3:	3:3:	C[4,5]-4:N[5]-2:O-2:	C[5,6a]-3:N[4]-3:C[4]-4:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4])	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]CC)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4]){2|C<4>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4]C[6a]C[4])(C[4]C[4]CC)(C[5]N[5]O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	116.4330	0.000	1	116.4330	0.000	1	116.4330	0.000	1	116.4330	0.000	1	114.5907	23.795	7	114.5907	23.795	7
818	478	960	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:2:2:	3:4:3:3:	3:3:	C[4,5]-4:N[5]-2:O-2:	C[5,6a]-3:C[4]-4:N[4]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4])	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(N[4]C[6a]C[4])(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a])(OC[4]){6|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]2C[4])(N[4]C[6a]C[4])(C[5]N[5]O){1|H<1>,1|O<1>,8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	116.3960	0.000	1	116.3960	0.000	1	116.3960	0.000	1	116.3960	0.000	1	114.5907	23.795	7	114.5907	23.795	7
818	478	960	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:2:	3:3:3:4:	3:2:	C[4,5]-4:C[6a]-3:N[5]-2:	C[5]-3:C[5]-3:N[4]-3:C[4]-4:	C[5]-3:N[5]-2:	C[5](C[4,5]C[4]C[5]N[4])(C[6a]C[6a]2)(N[5]N[5])	C[4,5](C[5]C[6a]N[5])2(N[4]C[6a]C[4])(C[4]C[4]CC)	N[5](C[5]C[4,5]C[6a])(N[5]C[5])	C[5](C[4,5]C[4]C[5]N[4])(C[6a]C[6a]2)(N[5]N[5]){2|C<4>,2|H<1>,5|C<3>}	C[4,5](C[5]C[6a]N[5])2(N[4]C[6a]C[4])(C[4]C[4]CC){1|O<1>,6|C<3>}	N[5](C[5]C[4,5]C[6a])(N[5]C[5]){1|C<4>,1|N<3>,3|C<3>}	110.7870	0.110	3	110.7870	0.012	3	110.7870	0.012	3	110.7870	0.012	3	114.5907	23.795	7	114.5907	23.795	7
818	478	960	5:SP2_SP2_SP3	C[5]	C[4,5]	N[5]	4:3:2:	4:3:4:1:	3:2:	C[4,5]-4:C[6a]-3:N[5]-2:	C[4,5]-4:C[5]-3:S[4]-4:H-1:	C[5]-3:O[5]-2:	C[5](C[4,5]C[4,5]S[4]H)(C[6a]C[6a]2)(N[5]O[5])	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H)	N[5](C[5]C[4,5]C[6a])(O[5]C[4,5])	C[5](C[4,5]C[4,5]S[4]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[4,5]C[6a])(O[5]C[4,5]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	112.8800	0.000	1	112.8800	0.000	1	112.8800	0.000	1	112.8800	0.000	1	114.5907	23.795	7	114.5907	23.795	7
818	478	976	0:SP2_SP2_SP3	C[5]	C[3x4,3x6]	O[5]	4:2:2:	4:4:4:3:	3:4:	C[3x4,3x6]-4:N[5]-2:O[5]-2:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C[5]-3:	C[5]-3:C[5]-4:	C[5](C[3x4,3x6]C[3x4,3x6]3)(N[5]C[5])(O[5]C[5])	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(C[5]N[5]O[5])	O[5](C[5]C[3x4,3x6]N[5])(C[5]C[5]HH)	C[5](C[3x4,3x6]C[3x4,3x6]3)(N[5]C[5])(O[5]C[5]){3|C<4>,7|H<1>}	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(C[5]N[5]O[5]){3|C<4>,3|H<1>}	O[5](C[5]C[3x4,3x6]N[5])(C[5]C[5]HH){2|H<1>,3|C<4>}	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	114.2715	2.269	4
818	478	976	0:SP2_SP2_SP3	C[5]	C[4]	O[5]	2:4:3:	3:4:4:1:	4:3:	O[5]-2:C[4]-4:C[5]-3:	C[5]-3:C[4]-4:C[4]-4:H-1:	C[5,6,6]-4:C[5]-3:	C[5](O[5]C[5,6,6])(C[4]C[4]2H)(C[5]C[5]H)	C[4](C[5]C[5]O[5])(C[4]C[4]CC)(C[4]C[4]HH)(H)	O[5](C[5,6,6]C[4,6,6]C[6,6]C[5])(C[5]C[4]C[5])	C[5](O[5]C[5,6,6])(C[4]C[4]2H)(C[5]C[5]H){1|O<1>,2|H<1>,5|C<4>}	C[4](C[5]C[5]O[5])(C[4]C[4]CC)(C[4]C[4]HH)(H){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5,6,6]C[4,6,6]C[6,6]C[5])(C[5]C[4]C[5]){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	114.1970	0.341	2	114.1970	0.116	2	114.1970	0.116	2	114.1970	0.116	2	113.6380	0.996	3	114.2715	2.269	4
818	478	976	0:SP2_SP2_SP3	C[5]	C[4]	O[5]	4:2:2:	4:3:2:4:	3:4:	C[4]-4:N[5]-2:O[5]-2:	C[4]-4:C[5]-3:O[4]-2:C-4:	C[5]-3:C[5]-4:	C[5](C[4]C[4]O[4]C)(N[5]C[5])(O[5]C[5])	C[4](C[4]C[6a]N[4]H)(C[5]N[5]O[5])(O[4]N[4])(CH3)	O[5](C[5]C[4]N[5])(C[5]C[5]HH)	C[5](C[4]C[4]O[4]C)(N[5]C[5])(O[5]C[5]){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[4](C[4]C[6a]N[4]H)(C[5]N[5]O[5])(O[4]N[4])(CH3){2|C<3>,3|C<4>}	O[5](C[5]C[4]N[5])(C[5]C[5]HH){1|H<1>,1|O<2>,3|C<4>}	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	113.6380	0.996	3	114.2715	2.269	4
818	478	976	5:SP2_SP2_SP3	C[5,6]	C[4,5,5,6,6]	O[5,6]	4:2:1:	4:4:3:4:	4:3:	C[4,5,5,6,6]-4:O[5,6]-2:O-1:	C[4,3x5,6]-4:C[4,5,5,6]-4:C[5,6]-3:C[6]-4:	C[3x5,6]-4:C[5,6]-3:	C[5,6](C[4,5,5,6,6]C[4,3x5,6]C[4,5,5,6]C[6])(O[5,6]C[3x5,6])(O)	C[4,5,5,6,6](C[4,3x5,6]C[3x5,6]C[4,5]C[6])(C[4,5,5,6]C[5,5,6]C[4,5]H)(C[5,6]O[5,6]O)(C[6]C[6]HH)	O[5,6](C[3x5,6]C[4,3x5,6]C[5,5,6]H)(C[5,6]C[4,5,5,6,6]O)	C[5,6](C[4,5,5,6,6]C[4,3x5,6]C[4,5,5,6]C[6])(O[5,6]C[3x5,6])(O){1|C<3>,3|C<4>,4|H<1>}	C[4,5,5,6,6](C[4,3x5,6]C[3x5,6]C[4,5]C[6])(C[4,5,5,6]C[5,5,6]C[4,5]H)(C[5,6]O[5,6]O)(C[6]C[6]HH){1|C<3>,1|C<4>,7|H<1>}	O[5,6](C[3x5,6]C[4,3x5,6]C[5,5,6]H)(C[5,6]C[4,5,5,6,6]O){1|C<3>,2|H<1>,3|C<4>}	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5,5,6]	O[5]	4:2:1:	4:4:4:3:	4:3:	C[4,5,5,6]-4:O[5]-2:O-1:	C[3x5,6]-4:C[4,5,6]-4:C[4,5]-4:C[5]-3:	C[5,5,6]-4:C[5]-3:	C[5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[4,5])(O[5]C[5,5,6])(O)	C[4,5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[4,5,6]C[5,5,6]C[4,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]O)	O[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[4,5,5,6]O)	C[5](C[4,5,5,6]C[3x5,6]C[4,5,6]C[4,5])(O[5]C[5,5,6])(O){1|C<3>,4|C<4>,4|H<1>}	C[4,5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[4,5,6]C[5,5,6]C[4,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]O){1|C<4>,2|C<3>,6|H<1>}	O[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[4,5,5,6]O){3|H<1>,4|C<4>}	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5,5]	O[5]	4:2:1:	4:4:4:3:	3:4:	C[4,5,5]-4:O[5]-2:O-1:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5]-3:C[5]-4:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5])(O)	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]HH)(C[5]O[5]O)	O[5](C[5]C[4,5,5]O)(C[5]C[4,5]HO)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5])(O){2|C<4>,2|O<2>,5|H<1>}	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]O[5]HH)(C[5]O[5]O){1|O<2>,2|C<4>,3|H<1>}	O[5](C[5]C[4,5,5]O)(C[5]C[4,5]HO){1|H<1>,3|C<4>}	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.8305	0.790	2	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5,5]	O[5]	4:2:3:	4:4:4:3:	4:3:	C[4,5,5]-4:O[5]-2:C-3:	C[4,5,5]-4:C[4,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5,5])(CCH)	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]S[5]CH)(C[5]O[5]C)	O[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[4,5,5]C)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5,5])(CCH){1|S<2>,3|H<1>,5|C<4>}	C[4,5,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5]C[4,5]C[5]H)(C[5]S[5]CH)(C[5]O[5]C){2|H<1>,4|C<4>}	O[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[4,5,5]C){3|H<1>,4|C<4>}	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	110.8305	0.790	2	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5,6]	O[5]	4:2:1:	4:4:3:3:	4:3:	C[4,5,6]-4:O[5]-2:O-1:	C[4,5,6,6]-4:C[4,3x6]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](C[4,5,6]C[4,5,6,6]C[4,3x6]C)(O[5]C[5])(O)	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO)	O[5](C[5]C[4,5,6,6]CC)(C[5]C[4,5,6]O)	C[5](C[4,5,6]C[4,5,6,6]C[4,3x6]C)(O[5]C[5])(O){1|H<1>,1|O<2>,4|C<4>}	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO){2|H<1>,5|C<4>}	O[5](C[5]C[4,5,6,6]CC)(C[5]C[4,5,6]O){1|C<3>,1|O<2>,2|C<4>}	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:3:3:1:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]H)(C[5]O[5]O)(H)	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){1|C<3>,2|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]H)(C[5]O[5]O)(H){1|C<4>,2|H<1>}	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O){1|C<4>,1|H<1>,2|C<3>}	110.4280	0.000	1	110.4280	0.000	1	110.4935	0.009	2	110.4935	0.009	2	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:3:3:1:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]H)(C[5]O[5]O)(H)	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){1|C<3>,1|C<4>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]H)(C[5]O[5]O)(H){1|C<4>,2|H<1>}	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O){2|C<3>,2|H<1>}	110.5590	0.000	1	110.5590	0.000	1	110.4935	0.009	2	110.4935	0.009	2	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:3:3:2:	3:4:	C[4,5]-4:O[5]-2:O-1:	C[4,6]-4:C[4]-3:C[5]-3:O[5]-2:	C[5]-3:C[5]-4:	C[5](C[4,5]C[4,6]C[4]O[5])(O[5]C[5])(O)	C[4,5](C[4,6]C[6]2N[4])(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5])	O[5](C[5]C[4,5]O)(C[5]O[5]CC)	C[5](C[4,5]C[4,6]C[4]O[5])(O[5]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[4,5](C[4,6]C[6]2N[4])(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,2|C<4>,2|O<1>,2|O<2>}	O[5](C[5]C[4,5]O)(C[5]O[5]CC){1|C<3>,1|C<4>}	107.3740	0.000	1	107.3740	0.000	1	107.3740	0.000	1	107.1964	0.021	5	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:3:3:2:	3:4:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-3:C[5]-3:O[5]-2:	C[5]-3:C[5]-4:	C[5](C[4,5]C[4]2O[5])(O[5]C[5])(O)	C[4,5](C[4]N[4]CC)(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5])	O[5](C[5]C[4,5]O)(C[5]O[5]CC)	C[5](C[4,5]C[4]2O[5])(O[5]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[4,5](C[4]N[4]CC)(C[4]N[4]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,2|C<4>}	O[5](C[5]C[4,5]O)(C[5]O[5]CC){1|C<3>,1|C<4>}	107.1520	0.123	4	107.1520	0.015	4	107.1520	0.015	4	107.1964	0.021	5	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:1:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H)	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){3|C<4>,3|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H){1|C<4>,3|H<1>}	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O){2|C<4>,2|H<1>}	110.2900	0.000	1	110.2900	0.000	1	110.7275	0.129	4	110.7275	0.129	4	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:1:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H)	O[5](C[5]C[4,5]HH)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]CH)(C[5]O[5]O)(H){1|C<4>,3|H<1>}	O[5](C[5]C[4,5]HH)(C[5]C[4,5]O){2|C<4>,2|H<1>}	110.9780	0.000	1	110.9780	0.000	1	110.7275	0.129	4	110.7275	0.129	4	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:1:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]O[5]O)(H)	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){2|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(C[5]O[5]O)(H){2|C<4>,2|H<1>}	O[5](C[5]C[4,5]CH)(C[5]C[4,5]O){2|C<4>,2|H<1>}	110.5810	0.000	1	110.5810	0.000	1	110.7275	0.129	4	110.7275	0.129	4	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:1:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5]-4:C[4]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]O[5]O)(H)	O[5](C[5]C[4,5]HH)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5]C[4]H)(O[5]C[5])(O){1|C<3>,1|C<4>,4|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[6a]C[4]H)(C[5]O[5]O)(H){2|C<3>,4|H<1>}	O[5](C[5]C[4,5]HH)(C[5]C[4,5]O){2|C<4>,2|H<1>}	111.0610	0.000	1	111.0610	0.000	1	110.7275	0.129	4	110.7275	0.129	4	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:2:	3:3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-3:N[5]-2:	C[5]-3:C[5]-3:	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O)	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]O[5]O)(N[5]C[5])	O[5](C[5]C[6a]N[5])(C[5]C[4,5]O)	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O){1|C<4>,2|H<1>,3|C<3>}	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]O[5]O)(N[5]C[5]){1|N<2>,6|C<3>}	O[5](C[5]C[6a]N[5])(C[5]C[4,5]O){2|C<3>,2|C<4>}	106.6610	0.100	6	106.6610	0.010	6	106.5407	0.110	7	106.5407	0.110	7	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:2:	3:3:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-3:N[5]-2:	C[5]-3:C[5]-3:	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O)	C[4,5](C[4]C[6a]C[4]H)(C[4]C[4]CN)(C[5]O[5]O)(N[5]C[5])	O[5](C[5]C[6a]N[5])(C[5]C[4,5]O)	C[5](C[4,5]C[4]2N[5])(O[5]C[5])(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[4,5](C[4]C[6a]C[4]H)(C[4]C[4]CN)(C[5]O[5]O)(N[5]C[5]){1|H<1>,4|C<3>}	O[5](C[5]C[6a]N[5])(C[5]C[4,5]O){2|C<3>,2|C<4>}	105.8190	0.000	1	105.8190	0.000	1	106.5407	0.110	7	106.5407	0.110	7	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:3:	3:2:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-3:C[5]-3:	C[5]-3:O[5]-2:	C[5](C[4,5]C[4]2C[5])(O[5]O[5])(O)	C[4,5](C[4]C[4]HH)2(C[5]O[5]O)2	O[5](C[5]C[4,5]O)(O[5]C[5])	C[5](C[4,5]C[4]2C[5])(O[5]O[5])(O){1|C<4>,1|O<1>,4|H<1>}	C[4,5](C[4]C[4]HH)2(C[5]O[5]O)2{2|H<1>}	O[5](C[5]C[4,5]O)(O[5]C[5]){1|O<1>,2|C<4>}	109.8640	0.498	2	109.8640	0.248	2	109.8640	0.248	2	109.8640	0.248	2	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:4:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5,5]-4:C[4,6]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](C[4,5]C[4,5,5]C[4,6]C)(O[5]C[5])(O)	C[4,5](C[4,5,5]C[4,5,6]C[5]O[5])(C[4,6]C[4,5,6]C[6]H)(C[5]O[5]O)(CH3)	O[5](C[5]C[4,5,5]CC)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5,5]C[4,6]C)(O[5]C[5])(O){1|H<1>,1|O<2>,4|C<4>}	C[4,5](C[4,5,5]C[4,5,6]C[5]O[5])(C[4,6]C[4,5,6]C[6]H)(C[5]O[5]O)(CH3){3|H<1>,5|C<4>}	O[5](C[5]C[4,5,5]CC)(C[5]C[4,5]O){1|O<2>,3|C<4>}	111.4510	0.000	1	111.4510	0.000	1	111.4510	0.000	1	111.1580	0.172	2	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:3:4:	4:3:	C[4,5]-4:O[5]-2:O-1:	C[4,5,5]-4:C[4]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:	C[5](C[4,5]C[4,5,5]C[4]C)(O[5]C[5,5])(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4]C[4,5]HH)(C[5]O[5]O)(CCHO)	O[5](C[5,5]C[4,5,5]C[5]H)(C[5]C[4,5]O)	C[5](C[4,5]C[4,5,5]C[4]C)(O[5]C[5,5])(O){2|C<4>,4|H<1>}	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4]C[4,5]HH)(C[5]O[5]O)(CCHO){2|C<4>,2|H<1>}	O[5](C[5,5]C[4,5,5]C[5]H)(C[5]C[4,5]O){3|H<1>,4|C<4>}	110.8650	0.000	1	110.8650	0.000	1	110.8650	0.000	1	111.1580	0.172	2	108.5988	3.854	23	108.7909	3.822	28
818	478	976	5:SP2_SP2_SP3	C[5]	C[4,5]	O[5]	4:2:1:	4:4:4:3:	3:4:	C[4,5]-4:O[5]-2:O-1:	C[4]-4:C[4]-4:C[5]-4:C[5]-3:	C[5]-3:C[5]-4:	C[5](C[4,5]C[4]2C[5])(O[5]C[5])(O)	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]C[5]HH)(C[5]O[5]O)	O[5](C[5]C[4,5]O)(C[5]C[5]HH)	C[5](C[4,5]C[4]2C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,6|H<1>}	C[4,5](C[4]C[4,5]C[6a]H)2(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5]C[4,5]O)(C[5]C[5]HH){2|C<4>,2|H<1>}	110.0640	0.000	1	110.0640	0.000	1	110.0640	0.000	1	110.0640	0.000	1	108.5988	3.854	23	108.7909	3.822	28
818	478	976	6:SP2_SP2_SP3	C[5,6]	C[4,5,5,6,6]	O[5,6]	4:2:1:	4:4:3:4:	4:3:	C[4,5,5,6,6]-4:O[5,6]-2:O-1:	C[4,5,5,6,6]-4:C[4,3x5,6]-4:C[5,6]-3:C[6]-4:	C[3x5,6]-4:C[5,6]-3:	C[5,6](C[4,5,5,6,6]C[4,5,5,6,6]C[4,3x5,6]C[6])(O[5,6]C[3x5,6])(O)	C[4,5,5,6,6](C[4,5,5,6,6]C[4,5,6]C[5,5,6]C[6])(C[4,3x5,6]C[3x5,6]C[4,5,6]C[6])(C[5,6]O[5,6]O)(C[6]C[6]HH)	O[5,6](C[3x5,6]C[4,3x5,6]C[5,5,6]H)(C[5,6]C[4,5,5,6,6]O)	C[5,6](C[4,5,5,6,6]C[4,5,5,6,6]C[4,3x5,6]C[6])(O[5,6]C[3x5,6])(O){1|C<3>,3|H<1>,4|C<4>}	C[4,5,5,6,6](C[4,5,5,6,6]C[4,5,6]C[5,5,6]C[6])(C[4,3x5,6]C[3x5,6]C[4,5,6]C[6])(C[5,6]O[5,6]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|O<2>,8|H<1>}	O[5,6](C[3x5,6]C[4,3x5,6]C[5,5,6]H)(C[5,6]C[4,5,5,6,6]O){2|H<1>,4|C<4>}	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.0935	0.065	2
818	478	976	6:SP2_SP2_SP3	C[5,6]	C[4,5,5,6]	O[5,6]	4:2:1:	4:4:3:4:	4:3:	C[4,5,5,6]-4:O[5,6]-2:O-1:	C[4,5,5,6]-4:C[4,3x5]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,6]-3:	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(O[5,6]C[3x5,6])(O)	C[4,5,5,6](C[4,5,5,6]C[5,5,6]C[4,5]H)(C[4,3x5]C[3x5,6]C[4,5]H)(C[5,6]O[5,6]O)(CCHH)	O[5,6](C[3x5,6]C[4,3x5]C[5,5,6]H)(C[5,6]C[4,5,5,6]O)	C[5,6](C[4,5,5,6]C[4,5,5,6]C[4,3x5]C)(O[5,6]C[3x5,6])(O){2|C<4>,3|H<1>}	C[4,5,5,6](C[4,5,5,6]C[5,5,6]C[4,5]H)(C[4,3x5]C[3x5,6]C[4,5]H)(C[5,6]O[5,6]O)(CCHH){1|C<3>,2|C<4>,2|H<1>}	O[5,6](C[3x5,6]C[4,3x5]C[5,5,6]H)(C[5,6]C[4,5,5,6]O){1|H<1>,5|C<4>}	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	108.0935	0.065	2
818	478	977	0:SP2_SP-NON_SP3	C[5]	C[4,5]	S	4:3:1:	4:3:3:3:	3:	C[4,5]-4:N[5]-3:S-1:	C[4,5]-4:C[4]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]B[5]C)(S)	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S)	S(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]B[5]C)(S){6|C<3>}	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S){1|C<4>,2|H<1>,8|C<3>}	S(C[5]C[4,5]N[5])	125.6990	0.000	1	125.6990	0.000	1	125.8567	0.111	3	125.8567	0.111	3	125.8567	0.111	3	125.8567	0.111	3
818	478	977	0:SP2_SP-NON_SP3	C[5]	C[4,5]	S	4:3:1:	4:3:3:3:	3:	C[4,5]-4:N[5]-3:S-1:	C[4,5]-4:C[4]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]B[5])(S)	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S)	S(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]B[5])(S){8|C<3>}	C[4,5](C[4,5]C[6a]B[5]C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]N[5]S){2|H<1>,9|C<3>}	S(C[5]C[4,5]N[5])	125.9355	0.429	2	125.9355	0.184	2	125.8567	0.111	3	125.8567	0.111	3	125.8567	0.111	3	125.8567	0.111	3
818	486	486	5:SP2_SP3_SP3	C[5,5]	C[3,5,5]	C[3,5,5]	4:4:3:	4:4:3:1:	4:4:3:1:	C[3,5,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-1:	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC)	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC){4|C<3>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	101.0593	0.218	3	101.0593	0.048	3	101.0593	0.048	3	101.0593	0.048	3	101.0593	0.048	3	103.6478	26.831	4
818	486	486	5:SP2_SP3_SP3	C[5]	C[3,5]	C[3,5]	4:4:1:	4:4:3:4:	4:4:3:4:	C[3,5]-4:C[3,5]-4:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[5](C[3,5]C[3,5,6]C[3,6]Si)2(O)	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3)	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3)	C[5](C[3,5]C[3,5,6]C[3,6]Si)2(O){2|C<3>,4|H<1>}	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	103.6478	26.831	4
818	486	486	6:SP2_SP3_SP3	C[5,6]	C[3,5,6]	C[3,6]	4:4:3:	4:3:2:2:	4:3:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6]-4:C[5,6]-3:O[3]-2:O[5]-2:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H)	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	118.0860	0.000	1	118.0860	0.000	1	118.0860	0.000	1	118.0860	0.000	1	118.0860	0.000	1	118.0860	0.000	1
818	486	490	0:SP2_SP3_SP3	C[5,6]	C[3,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[3,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:P[3,4,6]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,4,5]P[3,4,6]C)(C[5,6]C[4,5,6]C)(CH3)	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[3,5,6]C[5,6])(H)3	C[5,6](C[3,5,6]C[3,4,5]P[3,4,6]C)(C[5,6]C[4,5,6]C)(CH3){1|P<4>,1|W<6>,2|C<4>}	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,3|C<4>}	C(C[5,6]C[3,5,6]C[5,6])(H)3	121.2040	0.000	1	121.2040	0.000	1	121.2040	0.000	1	120.8890	0.198	2	120.8890	0.198	2	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5,6]	C[3,5,6]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[3,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:H-1:	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3)	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[3,5,6]C[5,6])(H)3	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3){1|Si<4>,1|N<3>,2|C<4>}	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	C(C[5,6]C[3,5,6]C[5,6])(H)3	120.5740	0.000	1	120.5740	0.000	1	120.5740	0.000	1	120.8890	0.198	2	120.8890	0.198	2	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:2:4:	3:3:3:2:	3:1:1:1:	C[3,5]-4:N[5]-2:C-4:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C(C[5]C[3,5]N[5])(H)3	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3){1|C<3>,1|C<4>,1|O<1>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	C(C[5]C[3,5]N[5])(H)3	126.5460	0.000	1	126.1770	0.272	2	126.1770	0.272	2	126.1770	0.272	2	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:2:4:	3:3:3:2:	3:1:1:1:	C[3,5]-4:N[5]-2:C-4:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C(C[5]C[3,5]N[5])(H)3	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5])(CH3){1|O<1>,2|C<3>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	C(C[5]C[3,5]N[5])(H)3	125.8080	0.000	1	126.1770	0.272	2	126.1770	0.272	2	126.1770	0.272	2	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:2:4:	4:3:3:2:	3:1:1:1:	C[3,5]-4:N[5]-2:C-4:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3]C[5]O[3])(N[5]N[5])(CH3)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	C(C[5]C[3,5]N[5])(H)3	C[5](C[3,5]C[3]C[5]O[3])(N[5]N[5])(CH3){1|H<1>,1|O<1>,2|C<3>}	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3]){3|C<3>}	C(C[5]C[3,5]N[5])(H)3	126.4585	3.531	2	126.4585	12.465	2	126.4585	12.465	2	126.4585	12.465	2	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:3:3:4:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:Ga[3]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]Ga[3]C[5]C)(Ga[3]C[3,5]C[5])(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3){3|C<4>}	C[3,5](C[3,5]Ga[3]C[5]C)(Ga[3]C[3,5]C[5])(C[5]C[5]C)(CH3){2|C<3>,3|C<4>}	C(C[5]C[3,5]C[5])(H)3	125.9445	0.435	2	125.9445	0.189	2	125.9445	0.189	2	125.7880	0.959	8	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:3:3:4:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:In[3]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Rh)(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3){1|Rh<8>,2|C<4>}	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Rh)(C[5]C[5]C)(CH3){2|C<4>}	C(C[5]C[3,5]C[5])(H)3	126.1680	1.169	4	126.1680	1.366	4	125.7358	1.291	6	125.7880	0.959	8	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:3:3:4:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:In[3]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Ru)(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3){1|Ru<8>,2|C<4>}	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Ru)(C[5]C[5]C)(CH3){2|C<4>}	C(C[5]C[3,5]C[5])(H)3	124.8715	0.344	2	124.8715	0.119	2	125.7358	1.291	6	125.7880	0.959	8	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:4:3:1:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[3,5]C[5])(H)3	121.0710	0.000	1	121.0710	0.000	1	121.0710	0.000	1	121.0710	0.000	1	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:4:3:3:	3:1:1:1:	C[3,5]-4:N[5]-3:C-4:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3]2C[5])(N[5]N[5]H)(CH3)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[3,5]N[5])(H)3	C[5](C[3,5]C[3]2C[5])(N[5]N[5]H)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	C(C[5]C[3,5]N[5])(H)3	128.3510	0.000	1	128.3510	0.000	1	128.3510	0.000	1	128.3510	0.000	1	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:4:3:3:	3:2:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:O-2:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(CHHO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C(C[5]C[3,5]C[5])(OC)(H)2	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(CHHO){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	C(C[5]C[3,5]C[5])(OC)(H)2	121.4460	0.000	1	121.4460	0.000	1	121.4460	0.000	1	121.4460	0.000	1	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]C)(CH3)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]C)(CH3){1|C<3>,1|P<4>,3|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5]C[3,5]C[5])(H)3	120.8070	0.222	2	120.8070	0.049	2	120.8070	0.049	2	120.6243	0.125	3	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	4:4:3:4:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5,5]-4:P[3,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5,5]P[3,5]C)(C[5]C[5,5]C)(CH3)	C[3,5](C[3,5,5]C[5,5]P[3,5]C)(P[3,5]C[3,5,5]N[5]W)(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5,5]P[3,5]C)(C[5]C[5,5]C)(CH3){1|N<3>,1|W<6>,3|C<4>}	C[3,5](C[3,5,5]C[5,5]P[3,5]C)(P[3,5]C[3,5,5]N[5]W)(C[5]C[5]C)(CH3){4|C<4>}	C(C[5]C[3,5]C[5])(H)3	120.2590	0.000	1	120.2590	0.000	1	120.2590	0.000	1	120.6243	0.125	3	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	5:5:3:1:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-5:C[3]-5:C[5]-3:H-1:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]C[3]C[5]HfN)(C[3]C[3,5]HfHN)(C[5]C[5]C)(H)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]C)(CH3){1|Hf<11>,2|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]HfN)(C[3]C[3,5]HfHN)(C[5]C[5]C)(H){1|C<4>,2|H<1>}	C(C[5]C[3,5]C[5])(H)3	120.5410	0.000	1	120.5410	0.000	1	120.5410	0.000	1	120.5410	0.000	1	124.6311	7.418	21	124.3057	7.915	23
818	486	490	0:SP2_SP3_SP3	C[5]	C[3,5]	C	4:3:4:	6:4:3:4:	3:1:1:1:	C[3,5]-4:C[5]-3:C-4:	Ga[3]-6:C[3,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3)	C[3,5](Ga[3]C[3,5]Fe2SS)(C[3,5]Ga[3]C[5]C)(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(H)3	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3){2|Fe<6>,2|C<4>,2|S<3>}	C[3,5](Ga[3]C[3,5]Fe2SS)(C[3,5]Ga[3]C[5]C)(C[5]C[5]C)(CH3){2|C<4>}	C(C[5]C[3,5]C[5])(H)3	126.1985	0.172	2	126.1985	0.030	2	126.1985	0.030	2	126.1985	0.030	2	124.6311	7.418	21	124.3057	7.915	23
818	486	542	0:SP2_SP2_SP3	C[5]	C[3]	N[5]	4:3:3:	4:4:3:1:	3:3:4:	C[3]-4:N[5]-3:N[5]-3:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(C[5]N[5]2)(H)	N[5](C[5]C[3]N[5])(C[5]C[5]C)(CH3)	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2{1|H<1>,5|C<4>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(C[5]N[5]2)(H){2|C<3>,7|C<4>}	N[5](C[5]C[3]N[5])(C[5]C[5]C)(CH3){1|H<1>,1|N<4>,3|C<4>}	126.1460	3.758	2	126.1460	14.119	2	125.8380	3.029	6	125.8380	3.029	6	125.8380	3.029	6	125.8380	3.029	6
818	486	542	0:SP2_SP2_SP3	C[5]	C[3]	N[5]	4:3:3:	4:4:3:1:	3:3:4:	C[3]-4:N[5]-3:N[5]-3:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]H)(C[5]N[5]2)(H)	N[5](C[5]C[3]N[5])(C[5]C[5]C)(CH3)	C[5](C[3]C[3,5]N[3,5]H)(N[5]C[5]C)2{2|H<1>,4|C<4>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]H)(C[5]N[5]2)(H){2|C<3>,7|C<4>}	N[5](C[5]C[3]N[5])(C[5]C[5]C)(CH3){1|H<1>,1|N<4>,3|C<4>}	125.6840	0.496	4	125.6840	0.246	4	125.8380	3.029	6	125.8380	3.029	6	125.8380	3.029	6	125.8380	3.029	6
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5,6]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3)	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	105.6710	0.000	1	105.6710	0.000	1	106.0750	0.326	2	106.0750	0.326	2	106.0750	0.326	2	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5,6]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3)	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<2>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	106.4790	0.000	1	106.4790	0.000	1	106.0750	0.326	2	106.0750	0.326	2	106.0750	0.326	2	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:3:3:2:	3:3:2:	C[3,5]-4:N[5]-3:O-1:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[5]-3:C[6a]-3:N[5]-2:	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O){1|C<4>,3|C<3>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	103.6230	0.000	1	103.6230	0.000	1	103.6230	0.000	1	103.6230	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:3:3:2:	3:4:2:	C[3,5]-4:N[5]-3:O-1:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[5]-3:C-4:N[5]-2:	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	N[5](C[5]C[3,5]O)(CC[6a]HH)(N[5]C[5])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O){1|C<3>,1|C<4>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	N[5](C[5]C[3,5]O)(CC[6a]HH)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>}	103.5340	0.000	1	103.5340	0.000	1	103.5340	0.000	1	103.5340	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:2:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	106.1910	0.000	1	106.1910	0.000	1	106.2830	0.017	2	106.2830	0.017	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:2:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]HH)(C[5]N[5]O)(O[3]C[3])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]HH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	106.3750	0.000	1	106.3750	0.000	1	106.2830	0.017	2	106.2830	0.017	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:2:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	106.1860	0.000	1	106.1860	0.000	1	106.4163	0.085	8	106.4163	0.085	8	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:2:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	106.3035	0.252	2	106.3035	0.064	2	106.4163	0.085	8	106.4163	0.085	8	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:2:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	106.7865	0.258	2	106.5074	0.102	5	106.4163	0.085	8	106.4163	0.085	8	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:2:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	106.3213	0.202	3	106.5074	0.102	5	106.4163	0.085	8	106.4163	0.085	8	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	105.9215	0.390	2	105.9215	0.152	2	106.4767	1.001	3	106.4767	1.001	3	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:3:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O){1|S<3>,2|C<3>,2|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	107.5870	0.000	1	107.5870	0.000	1	106.4767	1.001	3	106.4767	1.001	3	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]S[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O){1|H<1>,1|S<2>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]S[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	106.2810	0.000	1	106.2810	0.000	1	106.2810	0.000	1	106.8293	5.019	7	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3,5]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	106.2830	0.000	1	106.2830	0.000	1	106.2830	0.000	1	106.8293	5.019	7	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	108.1380	4.967	2	108.1380	24.668	2	107.0482	7.319	5	106.8293	5.019	7	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	106.8000	0.000	1	106.8000	0.000	1	107.0482	7.319	5	106.8293	5.019	7	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:1:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	106.0825	0.554	2	106.0825	0.307	2	107.0482	7.319	5	106.8293	5.019	7	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[5]N[5]O){1|H<1>,2|O<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	106.7850	0.000	1	106.7850	0.000	1	106.7850	0.000	1	106.3942	0.154	9	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	106.5663	0.250	3	106.5663	0.062	3	106.3201	0.170	7	106.3942	0.154	9	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	106.5640	0.000	1	106.2017	0.264	3	106.3201	0.170	7	106.3942	0.154	9	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	106.0205	0.575	2	106.2017	0.264	3	106.3201	0.170	7	106.3942	0.154	9	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	105.9370	0.000	1	105.9370	0.000	1	106.3201	0.170	7	106.3942	0.154	9	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C[6a])(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]2)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C[6a])(O){4|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]2){2|C<4>,3|H<1>,4|C<3>}	106.5220	0.000	1	106.5220	0.000	1	106.5220	0.000	1	106.3942	0.154	9	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,5]-4:C[3,5]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	106.7740	0.000	1	106.7740	0.000	1	106.7740	0.000	1	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	106.8030	0.000	1	106.8030	0.000	1	106.8030	0.000	1	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	107.1720	0.000	1	107.1720	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|Br<1>,1|C<4>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	107.2030	0.000	1	106.9507	0.092	3	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	106.8245	0.296	2	106.9507	0.092	3	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	106.8077	0.301	3	106.8077	0.091	3	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	106.1450	0.000	1	106.1450	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	107.1730	0.000	1	107.1730	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	105.9160	0.000	1	105.9160	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]Br2)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|Br<1>,1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]Br2)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	106.5270	0.000	1	106.5270	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	106.8730	0.000	1	106.8730	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	106.7510	0.000	1	106.7510	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	106.9060	0.000	1	106.9060	0.000	1	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	107.0203	0.301	3	107.0203	0.091	3	106.8117	0.146	17	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,1|S<4>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	106.4770	0.000	1	106.4770	0.000	1	106.6340	0.077	3	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,1|S<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	106.4700	0.000	1	106.4700	0.000	1	106.6340	0.077	3	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,1|S<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	106.9550	0.000	1	106.9550	0.000	1	106.6340	0.077	3	106.7854	0.123	22	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:2:3:4:	4:3:1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(H)	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(H){1|C<4>,1|H<1>,1|O<2>}	107.6670	0.000	1	107.6670	0.000	1	107.6670	0.000	1	107.6670	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:2:3:	4:3:1:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[6a]-3:O[3]-2:C[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O)	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O)	N[5](C[5,6]C[3,5]C[6]2)(C[5]C[3,5]O)(H)	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O){1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6]C[3,5]C[6]2)(C[5]C[3,5]O)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	107.2710	0.000	1	107.2710	0.000	1	107.2710	0.000	1	107.2710	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:3:1:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H)	N[5](C[5]C[3,5]O)2(CC[6a]HH)	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[3,5]O)2(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>}	108.4205	0.342	2	108.4205	0.117	2	108.4205	0.117	2	108.4205	0.117	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:3:2:	3:3:2:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[5]-3:C[6a]-3:N[5]-2:	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,3|C<3>}	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3]){3|C<3>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	103.4820	1.101	3	103.4820	1.212	3	103.4820	1.212	3	103.4820	1.212	3	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:3:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:N[3]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[6a]N[3])(N[5]C[5]C)(O)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)	N[5](C[5]C[3,5]O)2(CC[6a]HH)	C[5](C[3,5]C[3,5]C[6a]N[3])(N[5]C[5]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[3,5]O)2(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>}	108.0090	0.967	2	108.0090	0.936	2	108.0090	0.936	2	108.0090	0.936	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[5,6a]-3:C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]S)(O)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|S<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	104.7095	0.067	2	104.7095	0.005	2	104.7095	0.005	2	106.1095	2.616	4	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|Cl<1>,2|C<3>,2|C<4>}	107.4720	0.000	1	107.5095	0.003	2	107.5095	0.003	2	106.1095	2.616	4	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:3:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	107.5470	0.000	1	107.5095	0.003	2	107.5095	0.003	2	106.1095	2.616	4	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]O)2	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]O)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>}	106.7570	0.239	2	106.7570	0.057	2	106.7570	0.057	2	106.7570	0.057	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	N[5](C[5]C[3,5]O)2(CC3)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[3,5]O)2(CC3){1|C<4>,2|H<1>}	108.7530	0.207	4	108.7530	0.043	4	108.7530	0.043	4	108.7530	0.043	4	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:2:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-2:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O){1|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC){1|C<4>,2|H<1>}	105.6540	0.000	1	105.6540	0.000	1	105.6540	0.000	1	105.6540	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO){1|C<4>,2|H<1>}	107.5510	0.000	1	107.5510	0.000	1	107.4710	0.013	2	107.4710	0.013	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO){1|C<3>,1|C<4>,1|H<1>}	107.3910	0.000	1	107.3910	0.000	1	107.4710	0.013	2	107.4710	0.013	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O)	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	N[5](C[5,6]C[3,5,5,6]C[6]H)(C[5]C[3,5]O)(CCHH)	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	N[5](C[5,6]C[3,5,5,6]C[6]H)(C[5]C[3,5]O)(CCHH){1|C<4>,2|C<3>,2|H<1>}	108.9800	0.000	1	108.9800	0.000	1	108.9800	0.000	1	108.9938	0.534	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	N[5](C[5]C[3,5,5]CH)(C[5]C[3,5]O)(CSi2H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5]C[3,5,5]CH)(C[5]C[3,5]O)(CSi2H){1|C<4>,1|H<1>,1|N<3>}	109.8540	0.000	1	109.8540	0.000	1	109.5587	0.065	3	108.9938	0.534	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	N[5](C[5]C[3,5,5]HH)(C[5]C[3,5]O)(CSi2H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[5](C[5]C[3,5,5]HH)(C[5]C[3,5]O)(CSi2H){1|C<4>,1|H<1>,1|N<3>}	109.4110	0.000	2	109.4110	0.000	2	109.5587	0.065	3	108.9938	0.534	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H)	N[5](C[5,6]C[3,5,6]C[6]O)(C[5]C[3,5]O)(CC[6a]HH)	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H){1|H<1>,1|O<2>,4|C<4>}	N[5](C[5,6]C[3,5,6]C[6]O)(C[5]C[3,5]O)(CC[6a]HH){1|O<2>,2|C<4>,3|H<1>}	108.4460	0.000	1	108.4460	0.000	1	108.4460	0.000	1	108.9938	0.534	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:1:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CH3){1|C<4>,2|H<1>}	107.8610	0.000	1	107.8610	0.000	1	107.8610	0.000	1	108.9938	0.534	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:3:	3:3:2:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:N[5]-2:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){1|H<1>,2|C<2>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	103.5690	0.000	1	103.5690	0.000	1	103.5690	0.000	1	103.5690	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:N[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]H)	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){2|C<4>,3|C<3>,3|H<1>}	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	104.4840	0.000	1	104.4840	0.000	1	104.4840	0.000	1	104.4840	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O)	N[5](C[5]C[3,5]O)2(CH3)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[3,5]O)2(CH3){1|C<3>,2|C<4>}	107.9965	0.375	2	107.9965	0.141	2	107.9965	0.141	2	107.9965	0.141	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5,6,6]-4:C[3,6,6]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-3:S-4:	C[5](C[3,5]C[3,5,6,6]C[3,6,6]C[6a])(N[5]C[5]S)(O)	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O)	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5,6,6]C[3,6,6]C[6a])(N[5]C[5]S)(O){2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O){1|S<4>,2|N<3>,4|C<3>,6|H<1>}	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	108.8330	0.000	1	108.8330	0.000	1	108.8330	0.000	1	107.9650	0.584	3	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	107.6690	0.000	1	107.6690	0.000	1	107.6690	0.000	1	107.9650	0.584	3	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-3:S-4:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(O){2|C<3>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|S<4>,2|C<3>,3|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	107.3930	0.000	1	107.3930	0.000	1	107.3930	0.000	1	107.9650	0.584	3	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:4:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3)	N[5](C[5]C[3,5]O)2(CH3)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[3,5]O)2(CH3){1|C<3>,2|C<4>}	108.0840	0.359	2	108.0840	0.129	2	108.0840	0.129	2	108.0840	0.129	2	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:4:	4:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]O)(CH3)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	108.9720	0.000	1	108.9720	0.000	1	108.9720	0.000	1	108.9720	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]C[5])(O)	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O){1|C<3>,2|H<1>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	107.6740	0.000	1	107.6740	0.000	1	107.6740	0.000	1	107.6740	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:4:3:	4:3:3:	C[3,5]-4:N[5]-3:O-1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5](C[3,5]C[5,5]C[3]2)(N[5]C[5,5]C[6a])(O)	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]O)(C[6a]C[6a]2)	C[5](C[3,5]C[5,5]C[3]2)(N[5]C[5,5]C[6a])(O){1|O<2>,4|C<3>,5|H<1>}	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,5|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]O)(C[6a]C[6a]2){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	108.5570	0.000	1	108.5570	0.000	1	108.5570	0.000	1	108.5570	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	3:4:4:3:	3:3:1:	C[3,5]-4:N[5]-3:N-2:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(NS)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]N)(H)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(NS){2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]N)(H){1|H<1>,2|C<3>,2|C<4>}	107.5920	0.000	1	107.5920	0.000	1	107.5920	0.000	1	107.5920	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	3:4:4:3:	3:3:4:	C[3,5]-4:N[5]-3:N-2:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(NS)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]N)(CH3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(NS){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]N)(CH3){1|H<1>,2|C<3>,2|C<4>}	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	4:3:4:3:	3:3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(NS)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]N)(CH3)	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(NS){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]N)(CH3){1|H<1>,2|C<3>,2|C<4>}	107.3860	0.000	1	107.3860	0.000	1	107.3860	0.000	1	107.3860	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5]C[3,5]C)(N[5]C[5,5]C)(NS)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	N[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[3,5]N)(CC[6a]HH)	C[5](C[3,5]C[3,5,5]C[3,5]C)(N[5]C[5,5]C)(NS){2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	N[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[3,5]N)(CC[6a]HH){1|C<3>,2|C<4>,3|H<1>}	108.7680	0.000	1	108.7680	0.000	1	108.7680	0.000	1	108.4520	0.388	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]C)(NS)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]N)(CC[6a]HH)	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]C)(NS){2|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]N)(CC[6a]HH){1|C<3>,2|C<4>,3|H<1>}	108.4225	0.059	2	108.4225	0.003	2	108.4225	0.003	2	108.4520	0.388	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NP)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(CC[6a]HH)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NP){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	108.3820	0.000	1	108.3820	0.000	1	108.8460	0.431	2	108.4520	0.388	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NS)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(CC3)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NS){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(CC3){1|C<3>,1|C<4>,1|H<1>}	109.3100	0.000	1	109.3100	0.000	1	108.8460	0.431	2	108.4520	0.388	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:2:	4:4:3:3:	4:3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-3:S-4:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(NC[6a])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(NC[6a]){2|C<3>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N){1|S<4>,2|C<3>,4|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	107.4070	0.000	1	107.4070	0.000	1	107.4070	0.000	1	108.4520	0.388	6	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP2_SP3	C[5]	C[3,5]	N[5]	4:3:4:	4:4:3:3:	3:3:1:	C[3,5]-4:N[5]-3:C-4:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[5](C[3,5]C[3]2C[5])(N[5]N[5]H)(CH3)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	N[5](N[5]C[6a]C[5])(C[5]C[3,5]C)(H)	C[5](C[3,5]C[3]2C[5])(N[5]N[5]H)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	N[5](N[5]C[6a]C[5])(C[5]C[3,5]C)(H){1|O<1>,2|C<3>,2|C<4>}	111.2090	0.000	1	111.2090	0.000	1	111.2090	0.000	1	111.2090	0.000	1	107.0292	2.302	103	107.0110	2.278	105
818	486	542	5:SP2_SP3_SP3	C[5]	C[3,5]	N[5]	4:3:1:	4:4:3:2:	3:3:4:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	N[5](C[5]C[6a]N[5])(C[5]C[3,5]O)(CCCH)	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[3,5]O)(CCCH){2|C<3>,2|C<4>}	104.0770	0.000	1	104.0770	0.000	1	104.0770	0.000	1	104.0770	0.000	1	105.5890	1.788	3	105.5890	1.788	3
818	486	542	5:SP2_SP3_SP3	C[5]	C[3,5]	N[5]	4:3:1:	5:2:3:1:	3:3:4:	C[3,5]-4:N[5]-3:H-1:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[5]-3:C[5]-3:P-4:	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H)	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	N[5](C[5]C[3,5]H)2(PC[6]NN)	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H){3|H<1>}	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	N[5](C[5]C[3,5]H)2(PC[6]NN){1|H<2>,3|H<1>}	106.0740	0.000	1	106.0740	0.000	1	106.0740	0.000	1	106.0740	0.000	1	105.5890	1.788	3	105.5890	1.788	3
818	486	542	5:SP2_SP3_SP3	C[5]	C[3,5]	N[5]	4:3:3:	4:2:3:1:	4:3:4:	C[3,5]-4:N[5]-3:C-3:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH)	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H){1|S<4>,2|C<3>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	106.6160	0.000	1	106.6160	0.000	1	106.6160	0.000	1	106.6160	0.000	1	105.5890	1.788	3	105.5890	1.788	3
818	486	643	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6a]	4:3:3:	4:4:3:3:	3:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	P[3x3,5]-4:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]H)2	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|H<1>,7|C<3>}	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]H)2{1|P<4>,2|C<4>,2|H<1>,3|C<3>}	119.7960	0.000	1	119.7960	0.000	1	119.7960	0.000	1	119.7960	0.000	1	121.8547	3.389	7	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6a]	4:3:3:	4:4:3:4:	3:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	P[3x3,5]-4:B[3,3,6]-4:C[5,6]-3:C[3x6]-4:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(B[3,3,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[3x6]C[6,6]3)	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]H)2	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|H<1>,4|C<4>,6|C<3>}	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(B[3,3,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[3x6]C[6,6]3){3|C<4>,6|H<1>,7|C<3>}	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]H)2{1|B<4>,1|P<4>,2|C<3>,2|C<4>,2|H<1>}	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	121.8547	3.389	7	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6a]	4:3:3:	5:4:3:3:	3:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]F)2	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,8|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,9|C<3>}	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]F)2{1|B<5>,2|C<4>,2|F<1>,3|C<3>}	123.9120	0.000	1	123.9120	0.000	1	122.6253	1.459	3	122.6253	1.459	3	121.8547	3.389	7	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6a]	4:3:3:	5:4:3:3:	3:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]H)2	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){11|C<3>,2|H<1>}	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]H)2{1|B<5>,2|C<4>,2|H<1>,3|C<3>}	121.9820	0.659	2	121.9820	0.434	2	122.6253	1.459	3	122.6253	1.459	3	121.8547	3.389	7	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6a]	4:3:3:	5:4:3:4:	3:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C-4:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH)	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]F)2	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,6|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH){7|C<3>}	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]F)2{1|B<5>,2|C<3>,2|F<1>,3|C<4>}	124.4890	0.000	1	124.4890	0.000	1	124.4890	0.000	1	122.2595	9.941	2	121.8547	3.389	7	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6a]	4:3:3:	5:4:3:4:	3:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3)	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]F)2	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2){1|Si<4>,2|C<4>,2|F<1>,3|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3){1|Si<4>,1|B<3>,1|H<1>,4|C<3>}	C[6a](C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]F)2{1|Si<4>,1|B<3>,1|B<5>,1|C<3>,2|C<4>,2|F<1>}	120.0300	0.000	1	120.0300	0.000	1	120.0300	0.000	1	122.2595	9.941	2	121.8547	3.389	7	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5,6]	C[6a]	4:3:3:	4:4:3:4:	3:3:3:	C[3,5,6]-4:C[5]-3:C[6a]-3:	C[3,5,6,6]-4:C[3,6]-4:C[5]-3:C[6]-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5,6]C[3,5,6,6]C[3,6]C[6])(C[5]C[5]C[6])(C[6a]C[6a]2)	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH)	C[6a](C[5]C[3,5,6]C[5])(C[6a]C[6a]H)2	C[5](C[3,5,6]C[3,5,6,6]C[3,6]C[6])(C[5]C[5]C[6])(C[6a]C[6a]2){2|C<3>,6|C<4>,6|H<1>}	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH){2|C<3>,4|H<1>,6|C<4>}	C[6a](C[5]C[3,5,6]C[5])(C[6a]C[6a]H)2{2|C<3>,2|H<1>,4|C<4>}	121.1620	0.000	1	121.1620	0.000	1	121.1620	0.000	1	121.1620	0.000	1	121.1620	0.000	1	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:2:	4:3:3:1:	3:3:3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3]-4:N[3,5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]N[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5])	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H)	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2	C[5](C[3,5]N[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,3|C<3>,3|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H){2|C<4>,4|C<3>}	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	123.0010	1.023	4	123.0010	1.046	4	123.0010	1.046	4	123.0010	1.046	4	123.3723	2.310	12	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:2:	4:3:4:3:	3:3:3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]){3|C<3>,6|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO){1|H<1>,3|C<3>}	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2{2|C<3>,2|H<1>,3|C<4>}	122.1220	0.000	1	122.1220	0.000	1	122.1220	0.000	1	122.1220	0.000	1	123.3723	2.310	12	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:2:	4:3:4:4:	3:3:3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[5]-3:C[3]-4:C[3]-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3]2C[5])(C[6a]C[6a]2)(N[5]O[5])	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[3,5]C[3]2C[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,3|C<3>,6|H<1>}	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2{4|C<3>}	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|F<1>,1|H<1>,1|O<2>,3|C<4>}	125.3930	0.000	1	125.3930	0.000	1	125.3930	0.000	1	125.3930	0.000	1	123.3723	2.310	12	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:2:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3,5]-4:C[3]-4:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(C[6a]C[6a]2)(N[5]C[5,5])	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[6a]C[3])(C[6a]C[6a]2)(N[5]C[5,5]){3|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){10|C<3>,2|H<1>}	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2{2|C<3>,2|H<1>,3|C<4>}	124.1555	0.334	2	124.1555	0.112	2	124.1555	0.112	2	124.1820	0.151	4	123.3723	2.310	12	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:2:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:N[5]-2:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO)	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]){3|C<3>,6|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO){2|H<1>,4|C<3>}	C[6a](C[5]C[3,5]N[5])(C[6a]C[6a]H)2{2|C<3>,2|H<1>,3|C<4>}	124.2085	0.582	2	124.2085	0.339	2	124.2085	0.339	2	124.1820	0.151	4	123.3723	2.310	12	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:3:	3:4:4:3:	3:3:3:	C[3,5]-4:C[5]-3:C[6a]-3:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]O[5])(C[6a]C[6a]2)	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	C[6a](C[5]C[3,5]C[5])(C[6a]C[6a]H)2	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]O[5])(C[6a]C[6a]2){1|O<1>,4|C<3>,6|H<1>}	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	C[6a](C[5]C[3,5]C[5])(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	124.3260	0.000	1	124.3260	0.000	1	124.3260	0.000	1	124.3260	0.000	1	123.3723	2.310	12	122.7306	3.080	20
818	486	643	0:SP2_SP2_SP3	C[5]	C[3,5]	C[6a]	4:3:3:	4:3:3:3:	3:3:3:	C[3,5]-4:C[5]-3:C[6a]-3:	C[3]-4:P[3,5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]P[5])(C[6a]C[6a]2)	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](C[5]C[3,5]C[5])(C[6a]C[6a]H)2	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]P[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C[6a](C[5]C[3,5]C[5])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,2|P<3>,3|C<3>}	119.8950	0.000	1	119.8950	0.000	1	119.8950	0.000	1	119.8950	0.000	1	123.3723	2.310	12	122.7306	3.080	20
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	3:3:4:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|H<1>,1|O<1>,2|C<2>,4|C<3>}	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	106.1595	0.438	4	106.1595	0.192	4	106.1595	0.192	4	106.1595	0.192	4	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	3:4:3:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:C[3]-4:	C[5,6a,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[3,5]C[5,6a]C[3]2)(O)	C[3,5](C[5,6a]C[5,6a,6a]C[6a])(C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(C[3]C[3]Br2)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[3,5]C[5,6a]C[3]2)(O){2|Br<1>,2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a,6a]C[6a])(C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(C[3]C[3]Br2){1|H<1>,5|C<3>}	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5]C[3,5]O)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	106.3410	0.400	2	106.3410	0.160	2	106.3410	0.160	2	106.3410	0.160	2	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:3:3:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|O<1>,3|H<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	106.6045	0.493	2	106.6045	0.243	2	106.2797	0.631	6	106.1036	0.743	7	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:3:3:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	106.9110	0.238	2	106.9110	0.056	2	106.2797	0.631	6	106.1036	0.743	7	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:3:3:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	105.3235	0.139	2	105.3235	0.019	2	106.2797	0.631	6	106.1036	0.743	7	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:3:3:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:N[5]-3:C[3]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2N[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[3]C[3]CH)	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2N[5])(O){1|S<4>,3|H<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[3]C[3]CH){4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	105.0470	0.000	1	105.0470	0.000	1	105.0470	0.000	1	106.1036	0.743	7	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:4:3:1:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(O)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H)	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(O){1|Si<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H){2|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,4|H<1>}	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:4:3:3:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]N[3])(O)	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]N[3])(O){1|C<4>,3|C<3>,4|H<1>}	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	106.3170	0.000	1	106.3170	0.000	1	106.3170	0.000	1	106.3170	0.000	1	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	3:4:1:	4:4:3:4:	3:3:3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|C<2>,3|C<3>,5|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	107.1380	0.000	1	107.1380	0.000	1	107.1380	0.000	1	107.1380	0.000	1	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	4:3:1:	3:4:3:3:	3:3:3:	C[3,5]-4:C[5,6a]-3:O-1:	N[3,5]-3:C[3]-4:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]N[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]N[3,5]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[3,5]N[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,5|C<3>}	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[3,5]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	104.7800	0.000	1	104.7800	0.000	1	104.7800	0.000	1	104.7800	0.000	1	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[5,6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2{1|N<3>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	106.9035	1.018	2	106.9035	1.035	2	106.9035	1.035	2	106.6680	0.338	6	106.3111	0.517	23	106.3111	0.517	23
818	486	727	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[5,6a]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H)	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<1>,2|H<1>,5|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[3,5]O)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	106.5503	0.404	4	106.5503	0.163	4	106.5503	0.163	4	106.6680	0.338	6	106.3111	0.517	23	106.3111	0.517	23
818	486	762	0:SP2_SP2_SP3	C[5,6]	C[3,5]	C[6]	4:3:3:	4:4:3:1:	3:3:1:	C[3,5]-4:C[5,6]-3:C[6]-3:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6]-3:H-1:	C[5,6](C[3,5]C[3,5,5]C[3,5]H)(C[5,6]C[5,5]C[6])(C[6]C[6]H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C[6](C[5,6]C[3,5]C[5,6])(C[6]C[6]H)(H)	C[5,6](C[3,5]C[3,5,5]C[3,5]H)(C[5,6]C[5,5]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C[6](C[5,6]C[3,5]C[5,6])(C[6]C[6]H)(H){1|C<2>,2|H<1>,3|C<4>}	128.4400	0.000	1	128.4400	0.000	1	128.4400	0.000	1	128.4400	0.000	1	129.8415	3.928	2	129.8415	3.928	2
818	486	762	0:SP2_SP2_SP3	C[5,6]	C[3,5]	C[6]	4:4:3:	3:4:4:3:	3:4:4:	C[3,5]-4:C[5,6]-4:C[6]-3:	C[5,6]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6]-3:C[6]-4:C-4:	C[5,6](C[3,5]C[3]2C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]C)	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O)	C[6](C[5,6]C[3,5]C[5,6])(C[6]N[6]HH)(CH3)	C[5,6](C[3,5]C[3]2C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]C){10|H<1>,1|N<3>,1|O<1>}	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O){3|C<4>,3|H<1>}	C[6](C[5,6]C[3,5]C[5,6])(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>,4|C<4>}	131.2430	0.000	1	131.2430	0.000	1	131.2430	0.000	1	131.2430	0.000	1	129.8415	3.928	2	129.8415	3.928	2
818	486	762	6:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6]	4:4:3:	4:3:2:3:	3:3:1:	C[3,5,6]-4:C[5]-4:C[6]-3:	C[3,5]-4:C[5,6]-3:O[3]-2:C[6]-3:	C[5,6]-3:C[6]-3:H-1:	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HH)(C[6]C[6]H)	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O)	C[6](C[5,6]C[3,5,6]C[5])(C[6]C[6]O)(H)	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3,5,6](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6])(O[3]C[3,5])(C[6]C[6]O){1|C<3>,6|H<1>}	C[6](C[5,6]C[3,5,6]C[5])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	121.1300	0.031	2	121.1300	0.031	2
818	486	762	6:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[6]	4:4:3:	4:3:3:2:	3:3:1:	C[3,5,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[6,6a]-3:C[5,6]-3:O[3]-2:	C[5,6]-3:C[6]-3:Br-1:	C[5,6](C[3,5,6]C[3,5,6]C[6,6a]O[3])(C[5]C[5,6]HH)(C[6]C[6]Br)	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(O[3]C[3,5,6])	C[6](C[5,6]C[3,5,6]C[5])(C[6]C[6,6a]O)(Br)	C[5,6](C[3,5,6]C[3,5,6]C[6,6a]O[3])(C[5]C[5,6]HH)(C[6]C[6]Br){1|C<4>,1|O<1>,4|C<3>}	C[3,5,6](C[3,5,6]C[5,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(O[3]C[3,5,6]){1|Br<1>,1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[6](C[5,6]C[3,5,6]C[5])(C[6]C[6,6a]O)(Br){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	121.2540	0.000	1	121.2540	0.000	1	121.2540	0.000	1	121.2540	0.000	1	121.1300	0.031	2	121.1300	0.031	2
818	486	770	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	B	4:3:3:	5:4:3:4:	3:3:3:	C[3,5,6]-4:C[5,6]-3:B-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3)	B(C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]2)2	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2){1|Si<4>,1|C<4>,1|H<1>,3|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3){1|Si<4>,1|C<4>,3|C<3>}	B(C[5,6]C[3,5,6]C[5,6])(C[6a]C[6a]2)2	125.6890	0.000	1	125.6890	0.000	1	125.6890	0.000	1	125.6890	0.000	1	125.6890	0.000	1	125.6890	0.000	1
818	486	818	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5]	4:4:3:	4:3:4:3:	3:4:1:	C[3,5,6]-4:C[5,6]-4:C[5]-3:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[5,6]-3:C[5,5]-4:H-1:	C[5,6](C[3,5,6]C[3,5,6]C[3]C[5])(C[5,6]C[6]O[5]H)(C[5]C[5,5]H)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[5](C[5,6]C[3,5,6]C[5,6])(C[5,5]C[5]O[5]2)(H)	C[5,6](C[3,5,6]C[3,5,6]C[3]C[5])(C[5,6]C[6]O[5]H)(C[5]C[5,5]H){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[3,5,6]C[5,6])(C[5,5]C[5]O[5]2)(H){1|C<3>,3|H<1>,5|C<4>}	133.4545	0.009	2	133.4545	0.000	2	133.4545	0.000	2	133.4545	0.000	2	133.4545	0.000	2	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5,6]	C[3,6]	C[5]	4:4:3:	3:4:2:1:	3:4:1:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[5,6]-3:C[3,6]-4:O[3]-2:H-1:	C[5,6]-3:C[5]-4:H-1:	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H)	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[5](C[5,6]C[3,6]C[5,6])(C[5]N[5]HH)(H)	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H){1|C<4>,1|S<4>,5|H<1>}	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[3,6]C[5,6])(C[5]N[5]HH)(H){1|O<2>,1|S<4>,2|C<4>,2|H<1>}	129.0840	1.375	2	129.0840	1.890	2	129.0840	1.890	2	129.0840	1.890	2	130.4585	3.237	4	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5,6]	C[3,6]	C[5]	4:4:3:	4:3:2:1:	3:3:4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H)	C[5](C[5,6]C[3,5,6]C[3,6])(C[5]O[5]O)(CH3)	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[3,5,6]C[3,6])(C[5]O[5]O)(CH3){1|H<1>,2|C<4>,2|O<2>}	132.1970	0.000	1	132.1970	0.000	1	132.1970	0.000	1	131.8330	0.265	2	130.4585	3.237	4	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5,6]	C[3,6]	C[5]	4:4:3:	4:3:2:1:	3:3:4:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[3,6]C[3,6,6]O[3]H)(C[5,6]C[6]O[5]O)(C[5]C[5]C)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H)	C[5](C[5,6]C[3,6]C[5,6])(C[5]O[5]O)(CH3)	C[5,6](C[3,6]C[3,6,6]O[3]H)(C[5,6]C[6]O[5]O)(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[3,6]C[5,6])(C[5]O[5]O)(CH3){1|H<1>,2|C<4>,2|O<2>}	131.4690	0.000	1	131.4690	0.000	1	131.4690	0.000	1	131.8330	0.265	2	130.4585	3.237	4	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5,6]	C[3]	C[5,6]	4:3:4:	3:4:4:3:	4:3:3:	C[5,5,6]-4:C[5,6]-3:C[3]-4:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(C[3]C[3,5]2C)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(C[3]C[3,5]2C){1|C<4>,1|O<2>,5|C<3>}	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO){1|O<2>,2|C<4>,3|C<3>}	131.5410	0.000	1	131.5410	0.000	1	131.5410	0.000	1	131.5410	0.000	1	131.5410	0.000	1	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:4:3:	4:4:2:3:	3:3:4:	C[3,5]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[5]-4:O[3]-2:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]O[5]HH)(C[5]C[5]C)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])(C[5]C[5]2)	C[5](C[5]C[3,5]C[5])(C[5]O[5]O)(CCHO)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]O[5]HH)(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])(C[5]C[5]2){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[5]C[3,5]C[5])(C[5]O[5]O)(CCHO){1|O<2>,2|C<4>,2|H<1>}	129.0870	0.000	1	129.0870	0.000	1	129.0870	0.000	1	129.0870	0.000	1	129.0870	0.000	1	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	3:3:4:	3:4:4:1:	3:3:4:	C[5]-3:S[5]-3:C[3]-4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5,6a]-3:C[5]-3:B-4:	C[5](C[5]C[5,6a]B)(S[5]C[5,6a]C)(C[3]C[3]2H)	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]S[5])(BC[6a]3)	C[5](C[5]C[5,6a]B)(S[5]C[5,6a]C)(C[3]C[3]2H){2|C<3>,4|H<1>}	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H){1|B<4>,1|C<4>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]S[5])(BC[6a]3){2|C<3>,2|H<1>,3|C<4>}	133.4060	0.000	1	133.4060	0.000	1	133.4060	0.000	1	133.4060	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	3:4:4:	3:4:4:1:	3:3:3:	C[5]-3:C[5,5]-4:C[3]-4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(C[3]C[3]2H)	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[5](C[5]C[5,5]C[3])(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(C[3]C[3]2H){1|N<2>,1|O<1>,2|C<3>,2|C<4>,8|H<1>}	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){2|C<4>,3|C<3>}	C[5](C[5]C[5,5]C[3])(C[6a]C[6a]2)(C[5]C[5]O){3|C<3>,3|C<4>,5|H<1>}	126.7830	0.000	1	126.7830	0.000	1	126.7830	0.000	1	126.7830	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	3:4:4:	4:4:3:1:	4:3:3:	C[5]-3:C[3]-4:C[5]-4:	C[3]-4:C[3]-4:C[5]-3:H-1:	B[5]-4:C[5]-3:C[6a]-3:	C[5](C[5]C[6a]B[5])(C[3]C[3]2H)(C[5]C[5]CH)	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[5](B[5]C[6a]C[5]C)(C[5]C[3]C[5])(C[6a]C[6a]2)	C[5](C[5]C[6a]B[5])(C[3]C[3]2H)(C[5]C[5]CH){1|C<2>,4|C<3>,5|H<1>}	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|B<4>,1|C<3>,1|H<1>,2|C<4>}	C[5](B[5]C[6a]C[5]C)(C[5]C[3]C[5])(C[6a]C[6a]2){2|F<1>,3|C<4>,3|H<1>,5|C<3>}	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:3:2:	3:4:4:1:	3:2:4:	C[3]-4:C[5]-3:N[5]-2:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5]-3:Se[5]-2:C-4:	C[5](C[3]C[3]2H)(C[5]Se[5]C)(N[5]N[5])	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[5](C[5]C[3]N[5])(Se[5]N[5])(CCHH)	C[5](C[3]C[3]2H)(C[5]Se[5]C)(N[5]N[5]){1|C<4>,3|H<1>}	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[5](C[5]C[3]N[5])(Se[5]N[5])(CCHH){1|H<1>,2|C<4>}	124.8290	0.000	1	124.8290	0.000	1	124.8290	0.000	1	124.8290	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:3:3:	4:3:2:1:	3:2:1:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[5]-3:O[5]-2:O-1:	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O)	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	C[5](C[5]C[3]C[5])(O[5]C[5])(O)	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O){2|C<4>,2|H<1>}	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[3]C[5])(O[5]C[5])(O){1|O<2>,2|C<4>,3|H<1>}	121.9680	0.000	1	121.9680	0.000	1	121.9680	0.000	1	121.9680	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:3:3:	4:3:2:1:	4:3:1:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O)	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	C[5](C[5]C[5]O[5]H)(C[5]C[3]C[5])(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]H)(C[5]O[5]O){2|C<4>,2|H<1>}	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[3]C[5])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	129.0360	0.000	1	129.0360	0.000	1	129.0360	0.000	1	129.0360	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:3:3:	4:4:3:1:	3:3:1:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[3]C[3]2H)(C[5]C[5]H)(C[5]N[5]N)	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[5](C[5]C[3]C[5])(C[5]N[5]O)(H)	C[5](C[3]C[3]2H)(C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|O<1>,4|H<1>}	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5](C[5]C[3]C[5])(C[5]N[5]O)(H){1|H<1>,1|N<2>,3|C<4>}	124.5270	0.000	1	124.5270	0.000	1	124.5270	0.000	1	124.5270	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:3:3:	4:4:3:1:	3:3:2:	C[3]-4:C[5]-3:C[5]-3:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:N[5]-3:N-2:	C[5](C[3]C[3]2H)(C[5]C[5]H)(C[5]N[5]N)	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[5](C[5]C[3]C[5])(N[5]C[5]C)(NC)	C[5](C[3]C[3]2H)(C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|O<1>,4|H<1>}	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5](C[5]C[3]C[5])(N[5]C[5]C)(NC){1|O<1>,2|C<4>,2|H<1>}	128.0230	0.000	1	128.0230	0.000	1	128.0230	0.000	1	128.0230	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:4:3:	3:4:4:1:	3:4:1:	C[5,5]-4:C[3]-4:C[5]-3:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5]-3:C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[3]C[3]2H)(C[5]C[5]H)	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[5](C[5]C[5,5]C[3])(C[5]C[5,5]CC)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[3]C[3]2H)(C[5]C[5]H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]C[3])(C[5]C[5,5]CC)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	129.4175	0.442	2	129.4175	0.195	2	129.4175	0.195	2	129.4175	0.195	2	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	4:4:3:	4:3:4:1:	3:3:4:	P[5]-4:C[3]-4:C[5]-3:	P[3]-4:C[5]-3:C[3]-4:H-1:	C[5]-3:C[5]-3:C-4:	C[5](P[5]C[6a]C[5]W)(C[3]C[3]P[3]H)(C[5]C[5]C)	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H)	C[5](C[5]C[3]P[5])(C[5]C[5]C)(CH3)	C[5](P[5]C[6a]C[5]W)(C[3]C[3]P[3]H)(C[5]C[5]C){1|C<4>,1|W<6>,3|C<3>,3|H<1>}	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H){1|C<4>,1|W<6>,5|C<3>}	C[5](C[5]C[3]P[5])(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,1|P<4>,1|W<6>,2|H<1>}	126.4610	0.000	1	126.4610	0.000	1	126.4610	0.000	1	126.4610	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	0:SP2_SP2_SP3	C[5]	C[3]	C[5]	5:3:4:	3:4:4:1:	3:3:3:	P[5]-5:C[5]-3:C[3]-4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5](P[5]C[6a]3O[5])(C[5]C[6a]C[5])(C[3]C[3]2H)	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H)	C[5](C[5]C[3]P[5])(C[6a]C[6a]2)(C[5]O[5]C)	C[5](P[5]C[6a]3O[5])(C[5]C[6a]C[5])(C[3]C[3]2H){4|H<1>,9|C<3>}	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H){1|O<2>,5|C<3>}	C[5](C[5]C[3]P[5])(C[6a]C[6a]2)(C[5]O[5]C){2|C<4>,3|H<1>,5|C<3>}	125.3530	0.000	1	125.3530	0.000	1	125.3530	0.000	1	125.3530	0.000	1	127.2291	8.815	12	128.8060	10.432	20
818	486	818	5:SP2_SP2_SP3	C[5,5]	C[3,5,5]	C[5,5]	4:3:4:	4:3:4:4:	3:3:4:	C[3,5,5]-4:C[5,5]-3:C[5]-4:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[5,5]-3:C[5]-3:C[5]-4:	C[5,5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5]2)(C[5]C[5]HH)	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH)	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]C)(C[5]C[5]HH)	C[5,5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5]2)(C[5]C[5]HH){2|Br<1>,1|C<3>,2|C<4>,6|H<1>}	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH){1|C<3>,2|C<4>,6|H<1>}	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]C)(C[5]C[5]HH){3|C<4>,4|H<1>}	111.5640	0.000	1	111.5640	0.000	1	112.0665	0.505	2	112.0665	0.505	2	112.0665	0.505	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,5]	C[3,5,5]	C[5,5]	4:3:4:	4:3:4:4:	3:3:4:	C[3,5,5]-4:C[5,5]-3:C[5]-4:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[5,5]-3:C[5]-3:C[5]-4:	C[5,5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5]2)(C[5]C[5]HH)	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH)	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]O)(C[5]C[5]HH)	C[5,5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5]2)(C[5]C[5]HH){2|Br<1>,1|O<1>,2|C<4>,6|H<1>}	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH){1|O<1>,2|C<4>,6|H<1>}	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]O)(C[5]C[5]HH){3|C<4>,4|H<1>}	112.5690	0.000	1	112.5690	0.000	1	112.0665	0.505	2	112.0665	0.505	2	112.0665	0.505	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:3:3:	3:4:3:4:	3:3:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6]-3:C[3]-4:	C[5,6,6]-3:C[5,6,6]-3:C[5,6,6a]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC)	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])2(C[5,6,6a]C[5,6,6a]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2{1|Ru<5>,3|C<4>,7|C<3>}	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC){1|C<4>,7|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])2(C[5,6,6a]C[5,6,6a]2){1|Ru<5>,4|C<3>,6|C<4>}	107.7095	0.022	2	107.7095	0.000	2	107.7095	0.000	2	107.7095	0.000	2	107.9099	2.675	7	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:3:3:	4:3:3:4:	3:3:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[3]-4:	C[5,6,6]-3:C[5,6,6]-3:C[5,6,6a]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC)	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])2(C[5,6,6a]C[5,6,6a]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2{1|Ru<5>,3|C<4>,7|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC){1|C<4>,7|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])2(C[5,6,6a]C[5,6,6a]2){1|Ru<5>,4|C<3>,6|C<4>}	108.0720	0.184	2	108.0720	0.034	2	108.0720	0.034	2	108.0720	0.034	2	107.9099	2.675	7	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:4:3:	4:3:3:2:	3:4:3:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:O[3]-2:	C[5,6,6]-3:C[5,6,6]-4:C[5,6,6]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2C[6a])(C[5,6,6]C[5,6,6]2)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6])	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2C[6a])(C[5,6,6]C[5,6,6]2){1|N<3>,2|C<4>,8|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6]){1|N<3>,2|C<4>,7|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2){1|N<3>,1|O<2>,4|C<4>,7|C<3>}	106.3260	0.000	1	106.3260	0.000	1	106.3085	0.001	2	106.3085	0.001	2	107.9099	2.675	7	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:4:3:	4:3:3:2:	3:4:3:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:O[3]-2:	C[5,6,6]-3:C[5,6,6]-4:C[5,6,6]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6])	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2){1|N<3>,4|C<4>,6|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2O[3])(C[5,6,6]C[5,6,6]2)2(O[3]C[3,5,6,6]){1|N<3>,2|C<4>,7|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2N[6])(C[5,6,6]C[5,6,6]2){1|O<2>,2|N<3>,4|C<4>,6|C<3>}	106.2910	0.000	1	106.2910	0.000	1	106.3085	0.001	2	106.3085	0.001	2	107.9099	2.675	7	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:4:3:	4:4:3:2:	4:3:4:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:	C[3,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:O[3]-2:	C[5,6,6]-4:C[5,6,6]-3:C[5,6,6]-4:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2)	C[3,5,6,6](C[3,5,6,6]C[5,6,6]2O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2)(O[3]C[3,5,6,6])	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6]O)(C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2){2|C<4>,3|O<2>,6|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6]2O[3])(C[5,6,6]C[5,6,6a]2O)(C[5,6,6]C[5,6,6]2)(O[3]C[3,5,6,6]){2|C<4>,3|O<2>,6|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6]O)(C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O){2|C<4>,3|O<2>,6|C<3>}	111.1890	0.000	1	111.1890	0.000	1	111.1890	0.000	1	111.1890	0.000	1	107.9099	2.675	7	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	5:4:3:3:	4:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,8|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,9|C<3>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,6|C<3>}	110.8680	0.000	1	110.8680	0.000	1	111.1787	0.092	3	111.1787	0.092	3	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	5:4:3:3:	4:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){11|C<3>,2|H<1>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	111.3340	0.199	2	111.3340	0.040	2	111.1787	0.092	3	111.1787	0.092	3	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	5:4:3:4:	4:3:3:	C[3,5,6]-4:C[5,6]-3:B-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2){1|Si<4>,1|C<4>,1|H<1>,3|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3){1|Si<4>,1|C<4>,3|C<3>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2){1|Si<4>,2|C<4>,2|F<1>,3|C<3>}	109.8670	0.000	1	109.8670	0.000	1	109.8670	0.000	1	112.1840	4.777	3	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	5:4:3:4:	4:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C-4:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,6|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH){7|C<3>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,8|C<3>}	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	112.1840	4.777	3	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	5:4:3:4:	4:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[3,5,6]-4:C[5,6]-3:B-3:	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2)	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]B)(C[6a]C[6a]2){1|Si<4>,2|C<4>,2|F<1>,3|C<3>}	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3){1|Si<4>,1|B<3>,1|H<1>,4|C<3>}	C[5,6](C[3,5,6]B[3x3,5]C[3,3,6]Si)(C[5,6]C[3,5,6]C[6a])(BC[6a]2){1|Si<4>,1|C<4>,1|H<1>,3|C<3>}	114.2090	0.000	1	114.2090	0.000	1	114.2090	0.000	1	112.1840	4.777	3	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[3,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:P[3,4,6]-4:C[5,6]-3:C-4:	C[4,5,6]-4:C[5,6]-3:C-4:	C[5,6](C[3,5,6]C[3,4,5]P[3,4,6]C)(C[5,6]C[4,5,6]C)(CH3)	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[4,5,6]C[3,4,5]P[4,6]C)(C[5,6]C[3,5,6]C)(CH3)	C[5,6](C[3,5,6]C[3,4,5]P[3,4,6]C)(C[5,6]C[4,5,6]C)(CH3){1|P<4>,1|W<6>,2|C<4>}	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,3|C<4>}	C[5,6](C[4,5,6]C[3,4,5]P[4,6]C)(C[5,6]C[3,5,6]C)(CH3){1|P<4>,1|W<6>,3|C<4>}	110.3220	0.000	1	110.3220	0.000	1	110.3220	0.000	1	110.8515	0.561	2	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:4:	4:4:3:4:	4:3:4:	C[3,5,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3:C-4:	C[4,5,6]-4:C[5,6]-3:C-4:	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3)	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[4,5,6]C[3,4,5]Si[4,6]C)(C[5,6]C[3,5,6]C)(CH3)	C[5,6](C[3,5,6]Si[3,4,6]C[3,4,5]C)(C[5,6]C[4,5,6]C)(CH3){1|Si<4>,1|N<3>,2|C<4>}	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	C[5,6](C[4,5,6]C[3,4,5]Si[4,6]C)(C[5,6]C[3,5,6]C)(CH3){1|Cl<1>,1|Si<4>,1|N<3>,2|C<4>}	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	110.8515	0.561	2	111.4739	1.836	8	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5]	4:4:3:	3:4:4:4:	3:3:1:	C[3,5,6]-4:C[6,6]-4:C[5]-3:	C[5,6]-3:C[3,5]-4:C[3]-4:C[6]-4:	C[5,6]-3:C[5]-3:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[5]C[5]H)	C[3,5,6](C[5,6]C[6,6]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6]C[6]HH)	C[5](C[5,6]C[3,5,6]C[6,6])(C[5]C[3,5]O)(H)	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[5]C[5]H){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6]C[6]HH){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6])(C[5]C[3,5]O)(H){1|H<1>,5|C<4>}	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	110.2905	2.006	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5]	4:4:3:	4:3:2:2:	3:3:4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6]-4:C[5,6]-3:O[3]-2:O[5]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5])	C[5](C[5,6]C[3,5,6]C[3,6])(C[5]O[5]O)(CH3)	C[5,6](C[3,5,6]C[3,6]O[3]O[5])(C[3,6]C[3,6,6]O[3]H)(C[5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,6]C[3,5,6]C[3,6])(C[5]O[5]O)(CH3){1|H<1>,2|C<4>,2|O<2>}	109.2890	0.000	1	109.2890	0.000	1	109.2890	0.000	1	109.2890	0.000	1	110.2905	2.006	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5]	C[5,6,6]	3:4:4:	3:4:4:1:	4:4:3:	C[5,6,6]-3:C[3,5]-4:C[6]-4:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[6,6]-4:C[5,6]-3:	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[3,5]C[3,5]C[3]H)(C[6]C[6,6]HH)	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[5,6,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5,6]C[3,5]C[6])	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[3,5]C[3,5]C[3]H)(C[6]C[6,6]HH){5|C<4>,5|H<1>}	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	C[5,6,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5,6]C[3,5]C[6]){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	111.2680	0.000	1	111.2680	0.000	1	111.2680	0.000	1	111.2680	0.000	1	111.2680	0.000	1	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5]	C[5,6]	4:3:3:	4:4:3:1:	4:3:2:	C[3,5]-4:C[5,6]-3:C[6]-3:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[5,5]-4:C[5,6]-3:C[6]-2:	C[5,6](C[3,5]C[3,5,5]C[3,5]H)(C[5,6]C[5,5]C[6])(C[6]C[6]H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C[5,6](C[5,5]C[3,5,5]C[5,6a]H)(C[5,6]C[3,5]C[6])(C[6]C[6])	C[5,6](C[3,5]C[3,5,5]C[3,5]H)(C[5,6]C[5,5]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C[5,6](C[5,5]C[3,5,5]C[5,6a]H)(C[5,6]C[3,5]C[6])(C[6]C[6]){1|C<4>,3|H<1>,4|C<3>}	110.3670	0.000	1	110.3670	0.000	1	110.3670	0.000	1	110.3670	0.000	1	111.2480	1.552	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5,6]	C[3,5]	C[5,6]	4:4:3:	4:4:3:1:	3:4:4:	C[3,5]-4:C[5,6]-4:C[5,6]-3:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6](C[3,5]C[3,5]C[3,6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[5,6](C[5,6]C[3,5]C[5,6])(C[5]C[3,5]HH)(C[6]C[6]HH)	C[5,6](C[3,5]C[3,5]C[3,6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]){6|C<4>,7|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	C[5,6](C[5,6]C[3,5]C[5,6])(C[5]C[3,5]HH)(C[6]C[6]HH){3|C<4>,5|H<1>}	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	111.2480	1.552	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5,5]	C[5,5]	4:3:1:	4:4:3:4:	3:3:4:	C[3,5,5]-4:C[5,5]-3:O-1:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[5,5]-3:C[5]-3:C[5]-4:	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(O)	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]O)(C[5]C[5]HH)	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]O)(C[5]C[5]HH)	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(O){2|Br<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]O)(C[5]C[5]HH){2|C<4>,4|H<1>}	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]O)(C[5]C[5]HH){3|C<4>,4|H<1>}	105.7840	0.000	1	105.7840	0.000	1	105.7840	0.000	1	105.7840	0.000	1	105.3830	0.322	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5,5]	C[5,5]	4:3:3:	4:4:3:4:	3:3:4:	C[3,5,5]-4:C[5,5]-3:C-3:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[5,5]-3:C[5]-3:C[5]-4:	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(CHH)	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]C)(C[5]C[5]HH)	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]C)(C[5]C[5]HH)	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(CHH){2|Br<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]C)(C[5]C[5]HH){2|C<4>,4|H<1>}	C[5,5](C[5,5]C[3,5,5]C[5])(C[5]C[3,5,5]C)(C[5]C[5]HH){3|C<4>,4|H<1>}	104.9820	0.000	1	104.9820	0.000	1	104.9820	0.000	1	104.9820	0.000	1	105.3830	0.322	2	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5,5]	C[5,6]	4:3:2:	4:4:4:3:	4:3:4:	C[3,5,5]-4:C[5,6]-3:O-2:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[5,6]-4:C[5]-3:C[6]-4:	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5,6]C[5,6]C[6])(OC)	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[3,5,5]O)(C[6]C[6]HH)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5,6]C[5,6]C[6])(OC){4|C<4>,7|H<1>}	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O){3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[3,5,5]O)(C[6]C[6]HH){4|C<4>,5|H<1>}	113.2100	0.000	1	113.2100	0.000	1	113.2100	0.000	1	113.2100	0.000	1	113.2100	0.000	1	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5,6,6]	C[5]	4:3:4:	4:4:4:3:	3:3:4:	C[3,5,6,6]-4:C[5]-3:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[3x6]-4:C[5]-3:	C[5]-3:C[5]-3:C[6]-4:	C[5](C[3,5,6,6]C[3,5,6]C[3,6]C[3x6])(C[5]C[5]C[6])(C[6]C[6]2H)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6])	C[5](C[5]C[3,5,6,6]C[6])(C[5]C[3,5,6]C[6a])(C[6]C[6]2H)	C[5](C[3,5,6,6]C[3,5,6]C[3,6]C[3x6])(C[5]C[5]C[6])(C[6]C[6]2H){1|C<3>,7|H<1>,8|C<4>}	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6]){1|C<3>,5|C<4>,9|H<1>}	C[5](C[5]C[3,5,6,6]C[6])(C[5]C[3,5,6]C[6a])(C[6]C[6]2H){2|C<3>,5|H<1>,7|C<4>}	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5,6]	C[5]	4:3:3:	4:4:3:4:	3:3:4:	C[3,5,6]-4:C[5]-3:C[6a]-3:	C[3,5,6,6]-4:C[3,6]-4:C[5]-3:C[6]-4:	C[5]-3:C[5]-3:C[6]-4:	C[5](C[3,5,6]C[3,5,6,6]C[3,6]C[6])(C[5]C[5]C[6])(C[6a]C[6a]2)	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH)	C[5](C[5]C[3,5,6,6]C[6])(C[5]C[3,5,6]C[6a])(C[6]C[6]2H)	C[5](C[3,5,6]C[3,5,6,6]C[3,6]C[6])(C[5]C[5]C[6])(C[6a]C[6a]2){2|C<3>,6|C<4>,6|H<1>}	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH){2|C<3>,4|H<1>,6|C<4>}	C[5](C[5]C[3,5,6,6]C[6])(C[5]C[3,5,6]C[6a])(C[6]C[6]2H){2|C<3>,5|H<1>,7|C<4>}	109.5400	0.000	1	109.5400	0.000	1	109.5400	0.000	1	109.5400	0.000	1	109.5400	0.000	1	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6]	3:4:1:	4:4:3:1:	3:4:3:	C[5,6]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5]C[6]H)(C[5]C[3,5]H)	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H){2|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5]C[6]H)(C[5]C[3,5]H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	111.5740	0.574	2	111.5740	0.330	2	111.4673	0.199	3	111.4673	0.199	3	110.4908	3.948	4	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6]	3:4:1:	4:4:3:1:	3:4:3:	C[5,6]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H)	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5]C[6]H)(C[5]C[3,5]H)	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H){1|C<4>,3|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5]C[6]H)(C[5]C[3,5]H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	111.2540	0.000	1	111.2540	0.000	1	111.4673	0.199	3	111.4673	0.199	3	110.4908	3.948	4	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5,6]	4:3:1:	4:4:3:1:	4:3:3:	C[3,5]-4:C[5,6]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(O)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]O)(C[6]C[6]H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(O){1|C<3>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]O)(C[6]C[6]H){1|O<1>,3|C<4>,3|H<1>}	107.5610	0.000	1	107.5610	0.000	1	107.5610	0.000	1	107.5610	0.000	1	110.4908	3.948	4	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	3:4:4:3:	3:3:2:	C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-2:	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CN)	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]H){1|Br<1>,1|C<2>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CN){1|H<1>,2|C<3>,2|C<4>}	109.9040	0.000	1	109.9040	0.000	1	109.9040	0.000	1	109.9040	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	3:4:4:3:	3:3:3:	C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,6]-4:C[3,6]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]C[5,6a]C[3,6]2)(C[5]C[5,6a]C[6a])(H)	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[3,5]H)(C[6a]C[6a]2)	C[5](C[3,5]C[5,6a]C[3,6]2)(C[5]C[5,6a]C[6a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<2>}	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H){1|N<2>,4|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[3,5]H)(C[6a]C[6a]2){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	111.7630	0.298	2	111.7630	0.089	2	111.7630	0.089	2	111.7630	0.089	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	3:4:4:3:	3:3:4:	C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H)	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CCHH)	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H){2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CCHH){1|H<1>,2|C<3>,2|C<4>}	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:3:2:2:	3:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[5]-3:O[3]-2:O[5]-2:	C[5]-3:C[5]-3:H-1:	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H)	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5])	C[5](C[5]C[3,5]H)(C[5]O[5]O)(H)	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>}	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5]){1|H<1>,1|O<1>}	C[5](C[5]C[3,5]H)(C[5]O[5]O)(H){1|C<4>,1|O<2>}	108.2980	0.000	1	108.2980	0.000	1	108.2980	0.000	1	108.2980	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	3:2:1:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:O[5]-2:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]H)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	C[5](C[5]C[3,5]H)(O[5]C[3,5])(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]H)(H){1|H<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C[5](C[5]C[3,5]H)(O[5]C[3,5])(H){1|C<4>,2|H<1>}	108.7270	0.000	1	108.7270	0.000	1	108.7270	0.000	1	108.7270	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	3:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:N[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]H)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	C[5](C[5]C[3,5]H)(N[5]C[3,5]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]H)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H){1|C<3>,1|H<1>}	C[5](C[5]C[3,5]H)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	108.7500	4.633	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	3:3:1:	C[3,5]-4:C[5]-3:O-1:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-3:C[5]-3:H-1:	C[5](C[3,5]C[3,5,6]C[3]H)(C[5]C[5,6]H)(O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H)	C[5](C[5,6]C[3,5,6]C[6,6])(C[5]C[3,5]O)(H)	C[5](C[3,5]C[3,5,6]C[3]H)(C[5]C[5,6]H)(O){1|C<3>,3|C<4>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6])(C[5]C[3,5]O)(H){1|H<1>,5|C<4>}	107.2280	0.000	1	107.2280	0.000	1	107.2280	0.000	1	108.7500	4.633	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	3:3:3:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[6a]C[5])(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(C[6a]C[6a]2)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[6a]C[5])(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	106.6960	0.000	1	106.6960	0.000	1	106.6960	0.000	1	106.6960	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	3:3:4:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]2H)(C[5]C[5]C)(O)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(CC3)	C[5](C[3,5]C[3,5]2H)(C[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(CC3){1|H<1>,2|C<4>}	107.2255	0.121	2	107.2255	0.015	2	107.2255	0.015	2	107.2255	0.015	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5,5,6]C[3,5,5]H)(C[5]C[5,5]H)(H)	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H)	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5,5,6]C[3,5,5]H)(C[5]C[5,5]H)(H){1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H){4|C<4>,4|H<1>}	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[3,5]H)(H){1|O<2>,2|C<4>,3|H<1>}	112.4720	0.206	2	112.4720	0.043	2	112.4720	0.043	2	112.1060	0.205	4	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]H)(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H)	C[5](C[5,5]C[3,5,5]C[5,6a]C)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]H)(H){1|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H){1|H<1>,3|C<3>}	C[5](C[5,5]C[3,5,5]C[5,6a]C)(C[5]C[3,5]H)(H){1|C<4>,1|H<1>,3|C<3>}	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	112.1060	0.205	4	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[3,5]H)(H){1|C<3>,1|C<4>,5|H<1>}	111.8760	0.000	1	111.8760	0.000	1	111.8760	0.000	1	112.1060	0.205	4	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	4:3:2:	C[3,5]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5]-3:O-2:	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5,5,6]O)(H)	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[5](C[5,5,6]C[3,5,6]C[5,6]C[5])(C[5]C[3,5]H)(OC)	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5,5,6]O)(H){2|H<1>,3|C<4>}	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,5,6]C[3,5,6]C[5,6]C[5])(C[5]C[3,5]H)(OC){1|C<3>,4|C<4>,4|H<1>}	109.5805	0.115	2	109.5805	0.013	2	109.5805	0.013	2	109.5805	0.013	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	P[5,5]-4:C[5]-3:C[6a]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]P[5,5]C[6a])(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[5](P[5,5]C[3,5,5]C[5,6a]Se)(C[5]C[3,5]H)(C[6a]C[6a]2)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]P[5,5]C[6a])(H){1|Se<1>,6|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	C[5](P[5,5]C[3,5,5]C[5,6a]Se)(C[5]C[3,5]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	117.3870	0.000	1	117.3870	0.000	1	117.3870	0.000	1	117.3870	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:1:	4:3:4:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]C)(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H)	C[5](C[5,5]C[3,5,5]C[5,6a]H)(C[5]C[3,5]H)(CC[6a]HO)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[3,5,5]C[5,6a]H)(C[5]C[3,5]H)(CC[6a]HO){1|C<4>,2|C<3>,2|H<1>}	111.4820	0.000	1	111.4820	0.000	1	111.4820	0.000	1	111.4820	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:3:	3:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[5]-3:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H)	C[5](C[5]C[6]N[5])(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H){1|Co<5>,1|C<3>,1|N<3>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[5](C[5]C[6]N[5])(C[5]C[3,5]H)(H){1|Co<5>,1|C<3>,4|C<4>}	107.0115	0.583	4	107.0115	0.340	4	107.0446	0.188	7	107.0446	0.188	7	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:3:	3:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[5]-3:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H)	C[5](C[5]C[6]N[5])(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H){1|Fe<5>,1|C<3>,1|N<3>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[5](C[5]C[6]N[5])(C[5]C[3,5]H)(H){1|Fe<5>,1|C<3>,4|C<4>}	107.0887	0.222	3	107.0887	0.049	3	107.0446	0.188	7	107.0446	0.188	7	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:3:	3:3:2:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:P[3,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:S[5]-2:	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]S[5])(H)	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]S[5]W)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](C[5]C[3,5]H)(C[6a]C[6a]2)(S[5]P[3,5])	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]S[5])(H){1|W<6>,6|C<3>}	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]S[5]W)(C[6a]C[6a]2)(C[5]C[5]H){2|H<1>,7|C<3>}	C[5](C[5]C[3,5]H)(C[6a]C[6a]2)(S[5]P[3,5]){1|C<4>,1|W<6>,2|H<1>,3|C<3>}	122.7270	0.000	2	122.7270	0.000	2	122.7270	0.000	2	122.7270	0.000	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:3:	3:4:3:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:C[5]-4:C-3:	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(H)	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	C[5](C[5]C[3,5]H)(C[5]C[5]HH)(CC[6a]C)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(H){1|O<1>,6|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O){1|C<3>,2|H<1>}	C[5](C[5]C[3,5]H)(C[5]C[5]HH)(CC[6a]C){1|O<1>,2|C<4>}	111.7900	0.000	1	111.7900	0.000	1	111.7900	0.000	1	111.7900	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:3:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]H)(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	C[5](C[5,5]C[3,5,5]C[5,6a]O)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]H)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[3,5,5]C[5,6a]O)(C[5]C[3,5]H)(H){1|C<4>,4|C<3>}	111.4740	0.000	1	111.4740	0.000	1	111.4740	0.000	1	111.4740	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:4:	3:3:3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[6a]C[5])(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(C[6a]C[6a]2)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[6a]C[5])(H){1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]2C)(C[5]C[5]C)(H)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3)	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(CC3)	C[5](C[3,5]C[3,5]2C)(C[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(CC3){1|H<1>,2|C<4>}	114.7790	0.279	2	114.7790	0.078	2	114.7790	0.078	2	114.7790	0.078	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:4:	4:3:3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5,5]-4:C[5]-3:C-3:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5,5]C)(H)	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5,5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|C<4>}	111.9990	0.000	1	111.9990	0.000	1	111.9990	0.000	1	111.9990	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:3:4:	4:3:4:	C[3,5]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]C)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	C[5](C[5]C[3,5,6]HH)(C[5]C[3,5]H)(CHHO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]C)(H){2|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	C[5](C[5]C[3,5,6]HH)(C[5]C[3,5]H)(CHHO){3|C<4>}	112.8300	0.000	1	112.8300	0.000	1	112.8300	0.000	1	112.8300	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:4:3:	3:3:1:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C[5]-3:	N[5]-3:C[5]-3:O-1:	C[5](C[3,5]C[3,5]C[3]C[5])(C[5]N[5]O)(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]HH)(C[5]C[5]O)	C[5](N[5]C[6a]C[5])(C[5]C[3,5]O)(O)	C[5](C[3,5]C[3,5]C[3]C[5])(C[5]N[5]O)(O){3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]HH)(C[5]C[5]O){1|N<3>,2|O<1>,5|C<3>}	C[5](N[5]C[6a]C[5])(C[5]C[3,5]O)(O){2|C<3>,2|C<4>,2|H<1>}	107.5620	0.000	1	107.5620	0.000	1	107.5620	0.000	1	107.5620	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[3,5]H)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[3,5]H)(H){1|C<3>,1|C<4>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H){1|C<3>,2|C<4>,2|H<1>}	111.9620	0.000	1	111.9620	0.000	1	111.9620	0.000	1	112.0720	0.249	3	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3]2C[5])(C[5]C[5]H)(H)	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H)	C[5](C[5]C[6a]C[5]H)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]H)(H){1|C<3>,1|N<3>,6|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[3,5]H)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	112.0720	0.249	3	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[5]-3:H-1:	C[5,5,6]-4:C[3]-4:C[3]-4:C[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5](C[3,5]C[5,5,6]C[3]2)(C[5]C[5,5,6]H)(H)	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[3,5]H)(H)	C[5](C[3,5]C[5,5,6]C[3]2)(C[5]C[5,5,6]H)(H){2|C<4>,6|H<1>}	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[3,5]H)(H){1|C<3>,2|H<1>,4|C<4>}	112.6170	0.000	1	112.6170	0.000	1	112.6170	0.000	1	112.0720	0.249	3	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:3:	3:4:4:3:	3:3:2:	C[3,5]-4:C[5]-3:C[6a]-3:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:C[6a]-3:O[5]-2:	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]O[5])(C[6a]C[6a]2)	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	C[5](C[5]C[3,5]C[6a])(C[6a]C[6a]2)(O[5]C[5])	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]O[5])(C[6a]C[6a]2){1|O<1>,4|C<3>,6|H<1>}	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	C[5](C[5]C[3,5]C[6a])(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	107.3280	0.000	1	107.3280	0.000	1	107.3280	0.000	1	107.3280	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:3:	4:3:3:2:	4:3:2:	C[3,5]-4:C[5]-3:N-3:	C[3]-4:N[3,5]-3:C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C[5](C[3,5]N[3,5]C[3]C)(C[5]C[5]C)(NHH)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN)	C[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]N)(CN)	C[5](C[3,5]N[3,5]C[3]C)(C[5]C[5]C)(NHH){2|C<3>,2|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN){1|C<2>,1|H<1>,3|C<3>}	C[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]N)(CN){1|C<2>,1|C<4>,2|C<3>}	108.4400	0.000	1	108.4400	0.000	1	108.4400	0.000	1	108.4400	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:3:	4:3:3:3:	3:3:3:	C[3,5]-4:C[5]-3:C[6a]-3:	C[3]-4:P[3,5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:P[5]-3:	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]P[5])(C[6a]C[6a]2)	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5]C[3,5]C[6a])(C[6a]C[6a]2)(P[5]P[3,5]C)	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]P[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C[5](C[5]C[3,5]C[6a])(C[6a]C[6a]2)(P[5]P[3,5]C){1|C<4>,2|H<1>,5|C<3>}	119.6550	0.000	1	119.6550	0.000	1	119.6550	0.000	1	119.6550	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:3:	4:4:3:3:	3:3:1:	C[3,5]-4:C[5]-3:C-3:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[5]-3:N[5]-3:O-1:	C[5](C[3,5]C[3]C[5]N[3])(C[5]N[5]O)(CCH)	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C)	C[5](C[5]C[3,5]C)(N[5]C[5]C)(O)	C[5](C[3,5]C[3]C[5]N[3])(C[5]N[5]O)(CCH){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[3,5]C)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	106.6210	0.000	1	106.6210	0.000	1	106.6210	0.000	1	106.6210	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:3:	4:4:3:3:	4:3:1:	C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(H)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(H){1|C<3>,1|C<4>,1|H<1>}	111.9710	0.000	1	111.9710	0.000	1	111.9710	0.000	1	111.9710	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:3:	4:4:4:3:	3:2:4:	C[3,5]-4:C[5]-3:C-3:	C[5]-4:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:O[5]-2:C-4:	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO)	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C)	C[5](C[5]C[3,5]C)(O[5]C[5])(CH3)	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO){2|C<3>,4|H<1>}	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C){1|C<4>,4|C<3>}	C[5](C[5]C[3,5]C)(O[5]C[5])(CH3){2|C<3>,2|C<4>}	107.8990	0.000	1	107.8990	0.000	1	107.8990	0.000	1	107.8990	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:3:3:4:	3:3:4:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:Ga[3]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]Ga[3]C[5]C)(Ga[3]C[3,5]C[5])(C[5]C[5]C)(CH3)	C[5](C[5]C[3,5]C)2(CH3)	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3){3|C<4>}	C[3,5](C[3,5]Ga[3]C[5]C)(Ga[3]C[3,5]C[5])(C[5]C[5]C)(CH3){2|C<3>,3|C<4>}	C[5](C[5]C[3,5]C)2(CH3){1|Ga<3>,2|C<4>}	107.8605	0.202	2	107.8605	0.041	2	107.8605	0.041	2	108.3121	0.630	8	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:3:3:4:	3:3:4:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:In[3]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Rh)(C[5]C[5]C)(CH3)	C[5](C[5]C[3,5]C)2(CH3)	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3){1|Rh<8>,2|C<4>}	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Rh)(C[5]C[5]C)(CH3){2|C<4>}	C[5](C[5]C[3,5]C)2(CH3){1|In<3>,2|C<4>}	108.0505	0.738	4	108.0505	0.545	4	108.4627	0.766	6	108.3121	0.630	8	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:3:3:4:	3:3:4:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:In[3]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Ru)(C[5]C[5]C)(CH3)	C[5](C[5]C[3,5]C)2(CH3)	C[5](C[3,5]C[3,5]In[3]C)(C[5]C[5]C)(CH3){1|Ru<8>,2|C<4>}	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Ru)(C[5]C[5]C)(CH3){2|C<4>}	C[5](C[5]C[3,5]C)2(CH3){1|In<3>,2|C<4>}	109.2870	0.392	2	109.2870	0.153	2	108.4627	0.766	6	108.3121	0.630	8	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:4:3:1:	4:3:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]C)(H){1|C<4>,2|H<1>}	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:4:3:3:	4:3:1:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(CHHO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[5](C[5]C[3,5]HO)(C[5]C[3,5]C)(H)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(CHHO){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	C[5](C[5]C[3,5]HO)(C[5]C[3,5]C)(H){1|C<3>,1|C<4>,1|H<1>}	110.9180	0.000	1	110.9180	0.000	1	110.9180	0.000	1	110.9180	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:4:3:4:	4:3:4:	C[3,5]-4:C[5]-3:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]C)(CH3)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3)	C[5](C[5,5]C[3,5,5]P[5]C)(C[5]C[3,5]C)(CH3)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]C)(CH3){1|C<3>,1|P<4>,3|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5](C[5,5]C[3,5,5]P[5]C)(C[5]C[3,5]C)(CH3){1|O<2>,1|W<6>,4|C<4>}	111.3545	0.218	2	111.3545	0.048	2	111.3545	0.048	2	111.4543	0.054	3	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	4:4:3:4:	4:3:4:	C[3,5]-4:C[5]-3:C-4:	C[3,5,5]-4:P[3,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5,5]P[3,5]C)(C[5]C[5,5]C)(CH3)	C[3,5](C[3,5,5]C[5,5]P[3,5]C)(P[3,5]C[3,5,5]N[5]W)(C[5]C[5]C)(CH3)	C[5](C[5,5]C[3,5,5]C[5]C)(C[5]C[3,5]C)(CH3)	C[5](C[3,5]C[3,5,5]P[3,5]C)(C[5]C[5,5]C)(CH3){1|N<3>,1|W<6>,3|C<4>}	C[3,5](C[3,5,5]C[5,5]P[3,5]C)(P[3,5]C[3,5,5]N[5]W)(C[5]C[5]C)(CH3){4|C<4>}	C[5](C[5,5]C[3,5,5]C[5]C)(C[5]C[3,5]C)(CH3){1|C<3>,1|H<1>,1|N<3>,1|P<4>,2|C<4>}	111.6540	0.000	1	111.6540	0.000	1	111.6540	0.000	1	111.4543	0.054	3	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	5:5:3:1:	4:3:4:	C[3,5]-4:C[5]-3:C-4:	C[3,5]-5:C[3]-5:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]C[3]C[5]HfN)(C[3]C[3,5]HfHN)(C[5]C[5]C)(H)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(CH3)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]C)(CH3){1|Hf<11>,2|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]HfN)(C[3]C[3,5]HfHN)(C[5]C[5]C)(H){1|C<4>,2|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(CH3){1|Hf<11>,1|C<5>,1|H<1>,1|N<3>}	110.8120	0.000	1	110.8120	0.000	1	110.8120	0.000	1	110.8120	0.000	1	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:3:4:	6:4:3:4:	3:3:4:	C[3,5]-4:C[5]-3:C-4:	Ga[3]-6:C[3,5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3)	C[3,5](Ga[3]C[3,5]Fe2SS)(C[3,5]Ga[3]C[5]C)(C[5]C[5]C)(CH3)	C[5](C[5]C[3,5]C)2(CH3)	C[5](C[3,5]C[3,5]Ga[3]C)(C[5]C[5]C)(CH3){2|Fe<6>,2|C<4>,2|S<3>}	C[3,5](Ga[3]C[3,5]Fe2SS)(C[3,5]Ga[3]C[5]C)(C[5]C[5]C)(CH3){2|C<4>}	C[5](C[5]C[3,5]C)2(CH3){1|Ga<6>,2|C<4>}	108.2510	0.634	2	108.2510	0.401	2	108.2510	0.401	2	108.2510	0.401	2	110.5353	11.671	66	110.3844	9.630	97
818	486	818	5:SP2_SP2_SP3	C[5]	C[3,5]	C[5]	4:4:3:	4:4:3:2:	3:3:4:	C[3,5]-4:C[5]-4:C[5]-3:	C[3]-4:C[5]-4:C[5]-3:O[3]-2:	C[5]-3:C[5]-3:C-4:	C[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O[5]H)(C[5]C[5]C)	C[3,5](C[3]O[3]CC)(C[5]C[5]HH)(C[5]C[5]2)(O[3]C[3])	C[5](C[5]C[3,5]C[5])(C[5]C[5]O)(CH3)	C[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O[5]H)(C[5]C[5]C){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	C[3,5](C[3]O[3]CC)(C[5]C[5]HH)(C[5]C[5]2)(O[3]C[3]){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[3,5]C[5])(C[5]C[5]O)(CH3){2|C<4>,2|O<2>,3|H<1>}	111.6420	0.419	5	111.6420	0.175	5	111.6420	0.175	5	111.6420	0.175	5	110.5353	11.671	66	110.3844	9.630	97
818	486	818	6:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:3:3:	3:4:3:4:	3:4:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6]-3:C[3]-4:	C[5,6,6]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC)	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)(C[5,6,6a]C[5,6,6a]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2{1|Ru<5>,3|C<4>,7|C<3>}	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC){1|C<4>,7|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)(C[5,6,6a]C[5,6,6a]2){1|Ru<5>,4|C<4>,5|C<3>}	122.9410	0.266	2	122.9410	0.071	2	122.9410	0.071	2	122.9410	0.071	2	122.8446	0.151	8	121.2308	9.630	13
818	486	818	6:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:3:3:	4:3:3:4:	3:4:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[3]-4:	C[5,6,6]-3:C[5,6,6]-4:C[5,6,6a]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC)	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)(C[5,6,6a]C[5,6,6a]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])2{1|Ru<5>,3|C<4>,7|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC){1|C<4>,7|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)(C[5,6,6a]C[5,6,6a]2){1|Ru<5>,4|C<4>,5|C<3>}	122.3565	0.292	2	122.3565	0.085	2	122.3565	0.085	2	122.3565	0.085	2	122.8446	0.151	8	121.2308	9.630	13
818	486	818	6:SP2_SP2_SP3	C[5,6,6]	C[3,5,6,6]	C[5,6,6]	4:3:4:	4:3:3:4:	3:3:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:C[3]-4:	C[5,6,6]-3:C[5,6,6]-3:C[5,6,6a]-3:	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru)	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)2(C[3]C[3,5,6,6]CC)	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])2(C[5,6,6a]C[5,6,6a]2)	C[5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6]C[3])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6]C[5,6,6]2Ru){1|Ru<5>,3|C<4>,7|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)2(C[3]C[3,5,6,6]CC){2|Ru<5>,2|C<4>,6|C<3>}	C[5,6,6](C[5,6,6]C[3,5,6,6]C[5,6,6])2(C[5,6,6a]C[5,6,6a]2){1|Ru<5>,4|C<3>,6|C<4>}	123.0405	0.291	4	123.0405	0.085	4	123.0405	0.085	4	123.0405	0.085	4	122.8446	0.151	8	121.2308	9.630	13
818	486	818	6:SP2_SP2_SP3	C[5,6]	C[3,5,6,6]	C[5,6]	4:4:3:	4:4:4:3:	3:4:3:	C[3,5,6,6]-4:C[5]-4:C[5,6]-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[5,6]-3:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6](C[3,5,6,6]C[3,5,6,6]C[3,6,6]C[5,6])(C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]C[6])(C[3,6,6]C[3,5,6,6]C[6,6]C)(C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]C[5])	C[5,6](C[5,6]C[3,5,6,6]C[5])(C[5]O[5]HH)(C[6]C[6]H)	C[5,6](C[3,5,6,6]C[3,5,6,6]C[3,6,6]C[5,6])(C[5]C[5a]O[5]H)(C[5,6]C[5]C[6]){1|C<2>,2|C<4>,4|C<3>,5|H<1>}	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]C[6])(C[3,6,6]C[3,5,6,6]C[6,6]C)(C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]C[5]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5,6,6]C[5])(C[5]O[5]HH)(C[6]C[6]H){1|C<3>,2|H<1>,3|C<4>}	121.0720	0.076	2	121.0720	0.006	2	121.0720	0.006	2	121.0720	0.006	2	121.0720	0.006	2	121.2308	9.630	13
818	486	818	6:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	4:4:3:3:	4:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	P[3x3,5]-4:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|H<1>,7|C<3>}	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|H<1>,4|C<4>,6|C<3>}	113.6700	0.000	1	113.6700	0.000	1	113.6700	0.000	1	113.6700	0.000	1	114.4680	1.274	2	121.2308	9.630	13
818	486	818	6:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C[5,6]	4:3:3:	4:4:3:4:	4:3:3:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	P[3x3,5]-4:B[3,3,6]-4:C[5,6]-3:C[3x6]-4:	C[3,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(B[3,3,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[3x6]C[6,6]3)	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2)	C[5,6](C[3,5,6]B[3,3,6]P[3x3,5]C[3x6])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){2|H<1>,4|C<4>,6|C<3>}	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(B[3,3,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[3x6]C[6,6]3){3|C<4>,6|H<1>,7|C<3>}	C[5,6](C[3,5,6]C[3,3,6]P[3x3,5]C[6a])(C[5,6]C[3,5,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|H<1>,7|C<3>}	115.2660	0.000	1	115.2660	0.000	1	115.2660	0.000	1	115.2660	0.000	1	114.4680	1.274	2	121.2308	9.630	13
818	486	818	6:SP2_SP2_SP3	C[5,6]	C[3,6]	C[5,6]	4:3:4:	3:3:4:4:	3:3:4:	C[3,6]-4:C[5,6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-3:C[3]-4:C[3]-4:	C[5,6]-3:C[6]-3:C[5,5]-4:	C[5,6](C[3,6]C[6,6a]C[3]2)(C[5,6]C[5,5]C[6])(C[5]C[5]HH)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(C[3]C[3]HH)2	C[5,6](C[5,6]C[3,6]C[5])(C[6]C[6,6a]O)(C[5,5]C[5]3)	C[5,6](C[3,6]C[6,6a]C[3]2)(C[5,6]C[5,5]C[6])(C[5]C[5]HH){1|O<1>,4|C<3>,6|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(C[3]C[3]HH)2{2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[3,6]C[5])(C[6]C[6,6a]O)(C[5,5]C[5]3){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>}	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	121.2308	9.630	13
818	486	856	0:SP2_SP2_SP3	C[5]	C[3,5]	N[6]	4:4:3:	4:5:3:1:	3:4:4:	C[3,5]-4:C[5]-4:N[6]-3:	B[3,5]-4:B[3]-5:C[5]-3:H-1:	C[5]-3:C[6]-4:C[6]-4:	C[5](C[3,5]B[3,5]B[3]H)(C[5]C[5]HH)(N[6]C[6]2)	C[3,5](B[3,5]C[6a]B[3]C[5])(B[3]B[3,5]C[6a]2H)(C[5]C[5]N[6])(H)	N[6](C[5]C[3,5]C[5])(C[6]C[6]CC)2	C[5](C[3,5]B[3,5]B[3]H)(C[5]C[5]HH)(N[6]C[6]2){2|H<1>,3|C<3>,7|C<4>}	C[3,5](B[3,5]C[6a]B[3]C[5])(B[3]B[3,5]C[6a]2H)(C[5]C[5]N[6])(H){3|C<4>,3|H<1>,6|C<3>}	N[6](C[5]C[3,5]C[5])(C[6]C[6]CC)2{1|B<4>,1|B<5>,2|C<4>,7|H<1>}	127.1580	0.000	1	127.1580	0.000	1	127.1580	0.000	1	127.1580	0.000	1	127.1580	0.000	1	127.1580	0.000	1
818	486	856	6:SP2_SP2_SP3	C[5,6]	C[3,5,6]	N[6]	4:3:2:	3:4:4:3:	3:3:4:	C[3,5,6]-4:N[6]-3:N[5]-2:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5,6]-3:	C[6,6a]-3:C[5,6]-3:S-4:	C[5,6](C[3,5,6]C[5,6a]C[3,6]C[3])(N[6]C[6,6a]S)(N[5]C[5,6a])	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6])	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5,6]N[5])(SC[6a]OO)	C[5,6](C[3,5,6]C[5,6a]C[3,6]C[3])(N[6]C[6,6a]S)(N[5]C[5,6a]){2|H<1>,5|C<3>}	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6]){1|H<1>,1|S<4>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5,6]N[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1
818	486	863	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	O	4:4:1:	4:3:4:4:	3:	C[3,5,6]-4:C[5,5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-3:C[3]-4:C[3]-4:	C[5,6]-3:	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(O)	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(C[3]C[6a]C[3]O)(C[3]C[3]HH)	O(C[5,6]C[3,5,6]C[5,5,6])	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(O){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(C[3]C[6a]C[3]O)(C[3]C[3]HH){1|C<4>,2|C<3>,5|H<1>}	O(C[5,6]C[3,5,6]C[5,5,6])	126.9360	0.000	1	126.9360	0.000	1	126.9360	0.000	1	126.9360	0.000	1	125.4760	2.352	3	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	O	4:4:1:	4:4:3:1:	3:	C[3,5,6]-4:C[5,6,6]-4:O-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6,6]C[6,6]C)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	O(C[5,6]C[3,5,6]C[5,6,6])	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6,6]C[6,6]C)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	O(C[5,6]C[3,5,6]C[5,6,6])	125.6140	0.000	1	125.6140	0.000	1	125.6140	0.000	1	125.6140	0.000	1	125.4760	2.352	3	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	O	4:4:1:	9:4:3:1:	3:	C[3,5,6]-4:C[5,6]-4:O-1:	I[8x3,5]-9:C[3,3,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[3,5,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[3,5,6]HP)(O)	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H)	O(C[5,6]C[3,5,6]C[5,6])	C[5,6](C[3,5,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[3,5,6]HP)(O){1|C<3>,2|H<1>,5|C<4>}	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H){1|P<4>,2|H<1>,5|C<4>}	O(C[5,6]C[3,5,6]C[5,6])	123.8780	0.000	1	123.8780	0.000	1	123.8780	0.000	1	123.8780	0.000	1	125.4760	2.352	3	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,3x5]	O	4:2:1:	4:4:4:3:	3:	C[3,3x5]-4:O[5]-2:O-1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:C[5]-3:	C[5]-3:	C[5](C[3,3x5]C[3,5]2C[3x5])(O[5]C[5])(O)	C[3,3x5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[3x5]C[5,6a]2C[5])(C[5]O[5]O)	O(C[5]C[3,3x5]O[5])	C[5](C[3,3x5]C[3,5]2C[3x5])(O[5]C[5])(O){1|C<4>,2|H<1>,5|C<3>}	C[3,3x5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[3x5]C[5,6a]2C[5])(C[5]O[5]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,3x5]O[5])	129.6990	0.000	1	129.6990	0.000	1	129.6990	0.000	1	129.6990	0.000	1	129.6990	0.000	1	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,5]	O	4:2:1:	4:4:2:3:	3:	C[3,5,5]-4:O[5]-2:O-1:	C[5,5,6]-4:C[3,5]-4:O[3]-2:C[5]-3:	C[5]-3:	C[5](C[3,5,5]C[5,5,6]C[3,5]O[3])(O[5]C[5,6])(O)	C[3,5,5](C[5,5,6]C[5,6]2C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)	O(C[5]C[3,5,5]O[5])	C[5](C[3,5,5]C[5,5,6]C[3,5]O[3])(O[5]C[5,6])(O){2|H<1>,4|C<4>}	C[3,5,5](C[5,5,6]C[5,6]2C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O){1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[3,5,5]O[5])	129.4455	0.291	2	129.4455	0.084	2	129.4455	0.084	2	129.4455	0.084	2	128.1027	5.452	3	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,5]	O	4:3:1:	4:4:3:4:	3:	C[3,5,5]-4:C[5,5]-3:O-1:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(O)	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]O)(C[5]C[5]HH)	O(C[5]C[3,5,5]C[5,5])	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(O){2|Br<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]O)(C[5]C[5]HH){2|C<4>,4|H<1>}	O(C[5]C[3,5,5]C[5,5])	125.4170	0.000	1	125.4170	0.000	1	125.4170	0.000	1	125.4170	0.000	1	128.1027	5.452	3	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,6]	O	4:2:1:	4:3:4:3:	3:	C[3,5,6]-4:O[5]-2:O-1:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5,6]C[3,5,6]C[5,6]C[3])(O[5]C[5])(O)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O)	O(C[5]C[3,5,6]O[5])	C[5](C[3,5,6]C[3,5,6]C[5,6]C[3])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[3,5,6]O[5])	128.5490	0.429	2	128.5490	0.184	2	128.5490	0.184	2	128.5490	0.184	2	127.6597	4.402	7	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,6]	O	4:2:1:	4:4:4:3:	3:	C[3,5,6]-4:O[5]-2:O-1:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5,6]C[3,5,6]C[5,6]C[3])(O[5]C[5])(O)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O)	O(C[5]C[3,5,6]O[5])	C[5](C[3,5,6]C[3,5,6]C[5,6]C[3])(O[5]C[5])(O){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	O(C[5]C[3,5,6]O[5])	128.1660	0.000	1	128.1660	0.000	1	128.1660	0.000	1	128.1660	0.000	1	127.6597	4.402	7	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,6]	O	4:3:1:	3:4:4:3:	3:	C[3,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O)	O(C[5]C[3,5,6]N[5])	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5,6]N[5])	129.6830	0.000	1	129.6830	0.000	1	129.4830	0.080	2	129.4830	0.080	2	127.6597	4.402	7	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,6]	O	4:3:1:	3:4:4:3:	3:	C[3,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O)	O(C[5]C[3,5,6]N[5])	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<2>,2|C<3>,3|C<4>}	O(C[5]C[3,5,6]N[5])	129.2830	0.000	1	129.2830	0.000	1	129.4830	0.080	2	129.4830	0.080	2	127.6597	4.402	7	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,6]	O	4:4:1:	4:3:3:2:	3:	C[3,5,6]-4:C[5,5,6]-4:O-1:	C[3,5,6]-4:C[5]-3:C[6]-3:O[3]-2:	C[5]-3:	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]2C)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6])	O(C[5]C[3,5,6]C[5,5,6])	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]2C)(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[6]O[3])(C[5]C[5,5,6]O)(C[6]C[6,6a]O)(O[3]C[3,5,6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	O(C[5]C[3,5,6]C[5,5,6])	124.8800	0.000	1	124.8800	0.000	1	124.8800	0.000	1	124.8800	0.000	1	127.6597	4.402	7	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5,6]	O	4:4:1:	4:4:3:2:	3:	C[3,5,6]-4:C[5,5,6]-4:O-1:	C[5,6]-4:C[3,6]-4:C[5]-3:O[3]-2:	C[5]-3:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5,5,6]C[5,5,6]2H)(O)	C[3,5,6](C[5,6]C[5,5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,6])	O(C[5]C[3,5,6]C[5,5,6])	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5,5,6]C[5,5,6]2H)(O){1|C<3>,4|C<4>,4|H<1>}	C[3,5,6](C[5,6]C[5,5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,6]){1|N<3>,4|C<4>,4|H<1>}	O(C[5]C[3,5,6]C[5,5,6])	124.5080	0.000	1	124.5080	0.000	1	124.5080	0.000	1	124.5080	0.000	1	127.6597	4.402	7	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	3:3:4:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|H<1>,1|O<1>,2|C<2>,4|C<3>}	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2{2|C<3>}	O(C[5]C[5,6a]C[3,5])	125.5018	0.622	4	125.5018	0.386	4	125.5018	0.386	4	125.5018	0.386	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	3:4:3:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[3,5]C[5,6a]C[3]2)(O)	C[3,5](C[5,6a]C[5,6a,6a]C[6a])(C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(C[3]C[3]Br2)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[3,5]C[5,6a]C[3]2)(O){2|Br<1>,2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a,6a]C[6a])(C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(C[3]C[3]Br2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]C[3,5])	124.7915	0.122	2	124.7915	0.015	2	124.7915	0.015	2	124.7915	0.015	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:3:3:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|O<1>,3|H<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH){4|C<3>}	O(C[5]C[5,6a]C[3,5])	126.6205	1.213	2	126.6205	1.471	2	126.4358	1.095	6	126.4014	0.921	7	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:3:3:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN){4|C<3>}	O(C[5]C[5,6a]C[3,5])	125.6755	1.357	2	125.6755	1.841	2	126.4358	1.095	6	126.4014	0.921	7	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:3:3:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN){4|C<3>}	O(C[5]C[5,6a]C[3,5])	127.0115	0.524	2	127.0115	0.275	2	126.4358	1.095	6	126.4014	0.921	7	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:3:3:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-3:N[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2N[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[3]C[3]CH)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2N[5])(O){1|S<4>,3|H<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[3]C[3]CH){4|C<3>}	O(C[5]C[5,6a]C[3,5])	126.1950	0.000	1	126.1950	0.000	1	126.1950	0.000	1	126.4014	0.921	7	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:4:3:1:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(O)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(O){1|Si<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]C[3,5])	126.7330	0.000	1	126.7330	0.000	1	126.7330	0.000	1	126.7330	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:4:3:3:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]N[3])(O)	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]N[3])(O){1|C<4>,3|C<3>,4|H<1>}	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C){4|C<3>}	O(C[5]C[5,6a]C[3,5])	126.8870	0.000	1	126.8870	0.000	1	126.8870	0.000	1	126.8870	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	3:4:1:	4:4:3:4:	3:	C[5,6a]-3:C[3,5]-4:O-1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH)	O(C[5]C[5,6a]C[3,5])	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(O){1|C<2>,3|C<3>,5|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH){4|C<3>}	O(C[5]C[5,6a]C[3,5])	124.0000	0.000	1	124.0000	0.000	1	124.0000	0.000	1	124.0000	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	3:4:4:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O)	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O){2|C<3>,4|H<1>}	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	O(C[5]C[3,5]O[5])	131.6640	0.000	1	131.6640	0.000	1	131.6640	0.000	1	131.6640	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:2:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	O(C[5]C[3,5]O[5])	129.7530	0.000	1	129.7530	0.000	1	129.7530	0.000	1	129.7530	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:2:3:4:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	O(C[5]C[3,5]O[5])	128.0147	0.271	4	128.0975	0.064	6	128.3034	0.721	9	128.3034	0.721	9	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:2:3:4:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	O(C[5]C[3,5]O[5])	128.2630	0.139	2	128.0975	0.064	6	128.3034	0.721	9	128.3034	0.721	9	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:2:3:4:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO){1|C<4>,1|H<1>}	O(C[5]C[3,5]O[5])	130.4800	0.000	1	130.4800	0.000	1	128.3034	0.721	9	128.3034	0.721	9	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:2:3:4:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3){1|C<3>,1|H<1>}	O(C[5]C[3,5]O[5])	127.8330	0.103	2	127.8330	0.011	2	128.3034	0.721	9	128.3034	0.721	9	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:3:3:1:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5,6]-4:N[3,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]N[3,6]H)(O[5]C[5,6])(O)	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5,6]N[3,6]H)(O[5]C[5,6])(O){1|C<4>,1|S<4>,2|H<1>}	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	O(C[5]C[3,5]O[5])	128.3540	0.000	1	128.3540	0.000	1	128.3540	0.000	1	128.3540	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:1:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]H)(O[5]C[5,6])(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5,6]C[3,6]H)(O[5]C[5,6])(O){1|C<4>,1|O<2>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	O(C[5]C[3,5]O[5])	128.8250	0.000	1	128.8250	0.000	1	128.8250	0.000	1	128.6756	0.050	5	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:1:	3:	C[3,5]-4:O[5]-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(O[5]C[5])(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]H)(O[5]C[5])(O){1|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	O(C[5]C[3,5]O[5])	128.6382	0.241	4	128.6382	0.058	4	128.6382	0.058	4	128.6756	0.050	5	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:2:	3:	C[3,5]-4:N[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]S[5])(N[5]C[5])(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]S[5])(N[5]C[5])(O){1|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|N<3>,1|O<1>,5|C<3>}	O(C[5]C[3,5]N[5])	123.4430	0.000	1	123.4430	0.000	1	123.4430	0.000	1	126.2015	15.219	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:2:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-2:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN){2|H<1>}	O(C[5]C[3,5]O[5])	128.9600	0.000	1	128.9600	0.000	1	128.9600	0.000	1	126.2015	15.219	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]C)(O[5]C[5,5])(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5,5]C[3,5]C)(O[5]C[5,5])(O){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN){1|C<3>,2|C<4>,3|H<1>}	O(C[5]C[3,5]O[5])	127.4183	0.693	4	127.4183	0.480	4	127.4183	0.480	4	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]C[6a])(O[5]C[5])(O)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5,5]C[3,5]C[6a])(O[5]C[5])(O){1|N<3>,3|C<3>,3|H<1>}	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){4|H<1>,5|C<3>}	O(C[5]C[3,5]O[5])	128.3330	0.013	2	128.3330	0.000	2	128.3330	0.000	2	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]C)(O[5]C[5,6])(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5,6]C[3,6]C)(O[5]C[5,6])(O){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(C[5]C[3,5]O[5])	128.6680	0.000	1	128.6680	0.000	1	128.6680	0.000	1	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){2|H<1>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	O(C[5]C[3,5]O[5])	129.7750	0.000	1	129.7750	0.000	1	128.5737	1.375	4	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	O(C[5]C[3,5]O[5])	126.9630	0.000	1	127.8890	1.715	2	128.5737	1.375	4	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	O(C[5]C[3,5]O[5])	128.8150	0.000	1	127.8890	1.715	2	128.5737	1.375	4	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	O(C[5]C[3,5]O[5])	128.7420	0.000	1	128.7420	0.000	1	128.5737	1.375	4	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[6a]C[3])(O[5]C[5])(O){2|C<3>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,4|H<1>}	O(C[5]C[3,5]O[5])	129.0820	0.000	1	129.0820	0.000	1	129.0820	0.000	1	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){2|C<3>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO){1|H<1>,3|C<3>}	O(C[5]C[3,5]O[5])	129.3510	0.082	3	129.3510	0.007	3	129.3510	0.007	3	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]N)(O[5]C[5])(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]N)(O[5]C[5])(O){1|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO){2|C<3>,2|H<1>}	O(C[5]C[3,5]O[5])	130.1585	0.455	2	130.1585	0.207	2	130.1585	0.207	2	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(O[5]O[5])(O)	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3]2C[5])(O[5]O[5])(O){1|O<1>,4|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	O(C[5]C[3,5]O[5])	133.5630	0.000	1	133.5630	0.000	1	133.5630	0.000	1	128.9065	2.426	18	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:3:4:	3:	C[3,5]-4:O[5]-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O)	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3,5]C[3]C)(O[5]C[5])(O){1|Br<1>,1|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3){1|C<3>,1|H<1>}	O(C[5]C[3,5]O[5])	128.5640	0.000	1	128.5640	0.000	1	128.5640	0.000	1	128.5640	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,5|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]O[5])	128.5660	0.000	1	128.5660	0.000	1	128.6040	0.016	4	128.6040	0.016	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O[5]-2:O-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]C[3,5]O[5])	C[5](C[3,5]C[3]2C[5])(O[5]C[5])(O){1|C<3>,7|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,2|H<1>}	O(C[5]C[3,5]O[5])	128.6167	0.151	3	128.6167	0.023	3	128.6040	0.016	4	128.6040	0.016	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:3:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[5]-3:	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O){1|C<4>,3|C<3>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	O(C[5]C[3,5]N[5])	127.8480	0.000	1	127.8480	0.000	1	128.7025	1.460	2	128.7025	1.460	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:3:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[5]-3:	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O)	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O){1|C<3>,1|C<4>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	O(C[5]C[3,5]N[5])	129.5570	0.000	1	129.5570	0.000	1	128.7025	1.460	2	128.7025	1.460	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.1400	0.000	1	127.1400	0.000	1	126.5336	0.318	10	126.5336	0.318	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	126.4869	0.532	7	126.4869	0.283	7	126.5336	0.318	10	126.5336	0.318	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	125.7840	0.000	1	125.7840	0.000	1	126.5336	0.318	10	126.5336	0.318	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]HH)(C[5]N[5]O)(O[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]HH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	127.0040	0.000	1	127.0040	0.000	1	126.5336	0.318	10	126.5336	0.318	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:3:	3:	C[3,5]-4:C[5,6a]-3:O-1:	N[3,5]-3:C[3]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3,5]N[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]C[3,5])	C[5](C[3,5]N[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,5|C<3>}	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]C[3,5])	125.6180	0.000	1	125.6180	0.000	1	125.6180	0.000	1	126.4158	0.311	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	126.6380	0.270	2	126.6380	0.073	2	126.6817	0.042	3	126.4158	0.311	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O){1|S<3>,2|C<3>,2|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	126.7690	0.000	1	126.7690	0.000	1	126.6817	0.042	3	126.4158	0.311	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,5]-4:C[3,5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[3,5]N[5])	128.0090	0.000	1	128.0090	0.000	1	128.0090	0.000	1	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[5]N[5]O){1|H<1>,2|O<1>,5|C<3>}	O(C[5]C[3,5]N[5])	127.0900	0.000	1	127.0900	0.000	1	127.1110	0.001	2	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]S[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O){1|H<1>,1|S<2>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]S[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	127.1320	0.000	1	127.1320	0.000	1	127.1110	0.001	2	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.7190	0.000	1	127.7190	0.000	1	127.7190	0.000	1	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3,5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	126.7360	0.000	1	126.7360	0.000	1	126.7360	0.000	1	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	O(C[5]C[3,5]N[5])	125.6167	0.448	3	125.6167	0.201	3	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	126.3390	0.000	1	126.3390	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|Br<1>,1|C<4>,2|C<3>}	O(C[5]C[3,5]N[5])	127.4690	0.000	1	128.0990	0.245	6	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	128.2250	0.433	5	128.0990	0.245	6	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	126.9550	0.000	1	126.9550	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	126.3280	0.000	1	126.3280	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	128.3100	0.000	1	128.3100	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]Br2)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|Br<1>,1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]Br2)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	128.3870	0.000	1	128.3870	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	127.5030	0.000	1	127.3800	0.130	6	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.3893	0.554	3	127.3800	0.130	6	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	127.3045	0.093	2	127.3800	0.130	6	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.4863	0.169	3	127.5095	0.021	4	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	127.5790	0.000	1	127.5095	0.021	4	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C[6a])(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C[6a])(O){4|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,3|C<3>}	O(C[5]C[3,5]N[5])	127.8860	0.000	1	127.8860	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O){2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	124.9415	0.166	2	124.9415	0.028	2	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O){2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	127.5610	0.000	1	127.5610	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){2|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.4340	0.546	2	127.4340	0.298	2	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,1|S<4>,2|C<3>}	O(C[5]C[3,5]N[5])	126.9210	0.000	1	126.9210	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,1|S<4>,4|C<3>}	O(C[5]C[3,5]N[5])	129.1100	0.000	1	129.1100	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	3:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,1|S<4>,4|C<3>}	O(C[5]C[3,5]N[5])	129.2830	0.000	1	129.2830	0.000	1	127.3210	1.197	33	127.3231	1.064	38	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:2:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]C[3,5]N[5])	126.3630	0.000	1	126.3630	0.000	1	126.3630	0.000	1	126.3630	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:3:2:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[6a]-3:O[3]-2:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O)	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O){1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[3,5]N[5])	125.7720	0.000	1	125.7720	0.000	1	125.7720	0.000	1	125.7720	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	O(C[5]C[3,5]N[5])	126.8850	0.293	2	126.8850	0.086	2	126.8850	0.086	2	126.8850	0.086	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:3:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[5]-3:	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,3|C<3>}	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3]){3|C<3>}	O(C[5]C[3,5]N[5])	128.8403	1.533	3	128.8403	2.351	3	128.8403	2.351	3	128.8403	2.351	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:N[3]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]N[3])(N[5]C[5]C)(O)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]N[3])(N[5]C[5]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	126.7200	1.076	2	126.7200	1.158	2	126.7200	1.158	2	126.7200	1.158	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:3:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]S)(O)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|S<4>,3|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	129.4045	0.954	2	129.4045	0.910	2	129.4045	0.910	2	128.3913	1.691	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:3:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.3780	0.236	2	127.3780	0.056	2	127.3780	0.056	2	128.3913	1.691	4	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5,6]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(O)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	O(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(O){1|C<3>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	O(C[5]C[3,5]C[5,6])	127.2980	0.000	1	127.2980	0.000	1	127.2980	0.000	1	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:O-1:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3]H)(C[5]C[5,6]H)(O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3]H)(C[5]C[5,6]H)(O){1|C<3>,3|C<4>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	O(C[5]C[3,5]C[5])	125.8680	0.000	1	125.8680	0.000	1	125.8680	0.000	1	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]2H)(C[5]C[5]C)(O)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]2H)(C[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(C[5]C[3,5]C[5])	125.5135	0.059	2	125.5135	0.003	2	125.5135	0.003	2	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[6a]C[5])(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[6a]C[5])(O){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	O(C[5]C[3,5]C[5])	125.4890	0.000	1	125.4890	0.000	1	125.4890	0.000	1	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O)	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	125.7580	0.000	1	125.7580	0.000	1	125.7580	0.000	1	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.2950	0.000	1	125.5050	0.033	3	125.5050	0.033	3	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	125.6100	0.000	2	125.5050	0.033	3	125.5050	0.033	3	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H){1|H<1>,1|O<2>,4|C<4>}	O(C[5]C[3,5]N[5])	126.4850	0.000	1	126.4850	0.000	1	126.4850	0.000	1	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]C[3,5]N[5])	128.9770	0.000	1	128.9770	0.000	1	128.3135	1.555	4	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	126.4450	0.000	1	126.4450	0.000	1	128.3135	1.555	4	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]C[3,5]N[5])	128.9160	0.079	2	128.9160	0.006	2	128.3135	1.555	4	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	O(C[5]C[3,5]N[5])	125.2355	0.615	4	125.2355	0.378	4	125.9933	1.962	6	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	126.5650	0.000	1	126.5650	0.000	1	125.9933	1.962	6	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O){1|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	128.4530	0.000	1	128.4530	0.000	1	125.9933	1.962	6	126.3827	1.920	20	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[5]-3:	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	O(C[5]C[3,5]N[5])	130.7690	0.000	1	130.7690	0.000	1	130.7690	0.000	1	130.7690	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5,6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]C[3,5])	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2{1|N<3>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]C[3,5])	127.2140	2.077	2	127.2140	4.316	2	127.2140	4.316	2	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5,6a]-3:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]C[3,5])	C[5](C[3,5]C[3,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<1>,2|H<1>,5|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	O(C[5]C[5,6a]C[3,5])	127.4350	0.862	4	127.4350	0.743	4	127.4350	0.743	4	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5,6,6]-4:C[3,6,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5,6,6]C[3,6,6]C[6a])(N[5]C[5]S)(O)	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,6,6]C[3,6,6]C[6a])(N[5]C[5]S)(O){2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O){1|S<4>,2|N<3>,4|C<3>,6|H<1>}	O(C[5]C[3,5]N[5])	124.8610	0.000	1	124.8610	0.000	1	124.8610	0.000	1	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	O(C[5]C[3,5]N[5])	127.6520	0.000	1	127.6520	0.000	1	127.6520	0.000	1	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(O){2|C<3>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|S<4>,2|C<3>,3|H<1>}	O(C[5]C[3,5]N[5])	127.6910	0.000	1	127.6910	0.000	1	127.6910	0.000	1	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.3505	0.267	2	127.3505	0.071	2	127.3505	0.071	2	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){2|C<4>,3|C<3>,3|H<1>}	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	O(C[5]C[3,5]N[5])	127.8000	0.000	1	127.8000	0.000	1	128.1940	0.310	2	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){1|H<1>,2|C<2>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	O(C[5]C[3,5]N[5])	128.5880	0.000	1	128.5880	0.000	1	128.1940	0.310	2	127.3432	1.235	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[3,5]N[5])	125.6960	0.000	1	125.6960	0.000	1	127.1523	1.606	3	127.1523	1.606	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|C<3>}	O(C[5]C[3,5]N[5])	127.8805	0.176	2	127.8805	0.031	2	127.1523	1.606	3	127.1523	1.606	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C[5]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C[5])(C[5]N[5]O)(O)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]HH)(C[5]C[5]O)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]C[5])(C[5]N[5]O)(O){3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]HH)(C[5]C[5]O){1|N<3>,2|O<1>,5|C<3>}	O(C[5]C[3,5]C[5])	129.8790	0.000	1	129.8790	0.000	1	129.8790	0.000	1	127.2817	5.089	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]C[5])(O)	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O){1|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	125.8120	0.000	1	125.8120	0.000	1	125.8120	0.000	1	127.2817	5.089	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,5]C[3]2)(N[5]C[5,5]C[6a])(O)	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,5]C[3]2)(N[5]C[5,5]C[6a])(O){1|O<2>,4|C<3>,5|H<1>}	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,5|C<3>}	O(C[5]C[3,5]N[5])	126.1540	0.000	1	126.1540	0.000	1	126.1540	0.000	1	127.2817	5.089	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	3:4:4:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[5,6]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6]C[3]2)(C[5]C[5,6]HH)(O)	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[5,6]C[3]2)(C[5]C[5,6]HH)(O){1|C<3>,1|C<4>,5|H<1>}	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O){3|C<4>,3|H<1>}	O(C[5]C[3,5]C[5])	125.3670	0.000	1	125.3670	0.000	1	125.3670	0.000	1	125.3670	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:2:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5,6]-4:O[3]-2:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]C[5a]H)(O)	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]C[5a]H)(O){2|C<3>,3|C<4>}	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H){1|C<3>,1|H<1>,5|C<4>}	O(C[5]C[3,5]C[5])	126.1960	0.000	1	126.1960	0.000	1	126.1960	0.000	1	125.8135	0.293	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:2:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(O){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H){2|C<3>,2|H<1>}	O(C[5]C[3,5]C[5])	125.4310	0.000	1	125.4310	0.000	1	125.4310	0.000	1	125.8135	0.293	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:3:2:1:	3:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:C[5]-3:O[3]-2:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(O)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H)	O(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(O){2|C<4>,4|H<1>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	O(C[5]C[3,5]C[5,6])	125.1350	0.496	2	125.1350	0.246	2	125.1350	0.246	2	125.1350	0.246	2	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:3:2:4:	3:	C[3,5]-4:C[5,5]-4:O-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(C[5,5]C[5]2N[5])(O)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO)	O(C[5]C[3,5]C[5,5])	C[5](C[3,5]C[3,5]O[3]C)(C[5,5]C[5]2N[5])(O){1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO){1|C<4>,1|H<1>,2|N<2>}	O(C[5]C[3,5]C[5,5])	126.3620	0.296	2	126.3620	0.087	2	126.3620	0.087	2	126.2500	0.081	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:3:2:4:	3:	C[5,5,6]-4:C[3,5]-4:O-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3,5]O[3]C)(O)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO)	O(C[5]C[5,5,6]C[3,5])	C[5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3,5]O[3]C)(O){1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]C[3,5])	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	126.2500	0.081	3	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:3:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]N[3]H)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]N[3]H)(C[5]C[5]HH)(O){1|C<4>,3|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[3,5]C[5])	126.1260	0.000	1	126.1260	0.000	1	126.1260	0.000	1	126.1260	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:2:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[6]-4:O[3]-2:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6]O[3])(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[5]O[3]H)(C[6]C[6]2O)(O[3]C[3,5])(C[5]C[5]O)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[6]O[3])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[6]C[6]2O)(O[3]C[3,5])(C[5]C[5]O){4|C<4>,6|H<1>}	O(C[5]C[3,5]C[5])	125.9650	0.000	1	125.9650	0.000	1	125.9650	0.000	1	125.9650	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5,5]-4:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]O[5]H)(O)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	O(C[5]C[3,5]C[5,5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]O[5]H)(O){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	O(C[5]C[3,5]C[5,5])	127.4520	0.632	2	127.4520	0.400	2	127.4520	0.400	2	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5,5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,5]N[5,5]C[5]H)(O)	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H)	O(C[5]C[3,5]C[5,5])	C[5](C[3,5]C[3,5]C[3]H)(C[5,5]N[5,5]C[5]H)(O){1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[3,5]C[5,5])	127.8600	0.000	1	127.8600	0.000	1	127.8600	0.000	1	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	O(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O){2|C<4>,6|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	O(C[5]C[3,5]C[5,6])	124.9573	0.253	3	124.9573	0.064	3	125.2648	0.254	5	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	O(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O){3|H<1>,5|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	O(C[5]C[3,5]C[5,6])	125.4280	0.000	1	125.4280	0.000	1	125.2648	0.254	5	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	O(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(O){3|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	O(C[5]C[3,5]C[5,6])	126.0240	0.000	1	126.0240	0.000	1	125.2648	0.254	5	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]CH)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]CH)(O){1|H<1>,4|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,3|H<1>}	O(C[5]C[3,5]C[5])	125.2115	0.163	2	125.2115	0.027	2	125.3778	0.097	4	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]HH)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]HH)(O){2|H<1>,3|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,4|H<1>}	O(C[5]C[3,5]C[5])	125.5440	0.393	2	125.5440	0.155	2	125.3778	0.097	4	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]2H)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]2H)(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(C[5]C[3,5]C[5])	125.5040	0.000	1	125.5040	0.000	1	125.5040	0.000	1	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3,6]H)(C[5]C[5]CC)(O)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3,6]H)(C[5]C[5]CC)(O){1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O(C[5]C[3,5]C[5])	126.5840	0.000	1	126.5840	0.000	1	126.5840	0.000	1	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(O){1|O<2>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[3,5]C[5])	125.5220	0.000	1	125.5220	0.000	1	126.3030	1.366	4	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(O){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[3,5]C[5])	125.1700	0.000	1	125.1700	0.000	1	126.3030	1.366	4	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]CH)(O)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]CH)(O){1|C<3>,1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|S<4>}	O(C[5]C[3,5]C[5])	126.8280	0.000	1	126.8280	0.000	1	126.3030	1.366	4	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]CH)(O)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]CH)(O){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	O(C[5]C[3,5]C[5])	127.6920	0.000	1	127.6920	0.000	1	126.3030	1.366	4	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]CH)(O)	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	O(C[5]C[3,5]C[5])	124.9880	0.000	1	124.9880	0.000	1	124.9880	0.000	1	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-4:O-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[3,5]C[5])	124.7910	0.082	2	124.7910	0.007	2	124.7910	0.007	2	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C[3,5]-4:O-1:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[6,6a]H)(C[3,5]C[3,5,5]C[3]H)(O)	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	O(C[5]C[3,5]C[5,6])	C[5](C[5,6]C[5,5,6]C[6,6a]H)(C[3,5]C[3,5,5]C[3]H)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(C[5]C[3,5]C[5,6])	126.3620	0.000	1	126.3620	0.000	1	126.3620	0.000	1	125.8560	1.063	22	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5,6]-4:C[3]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3]C[6])(C[5]C[5,6]HH)(O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3]C[6])(C[5]C[5,6]HH)(O){1|C<4>,3|C<3>,3|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	O(C[5]C[3,5]C[5])	124.4170	0.000	1	124.4170	0.000	1	124.4170	0.000	1	125.0679	0.545	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]N[5])(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(N[5]C[5]2)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]N[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(N[5]C[5]2){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	O(C[5]C[3,5]C[5])	124.5180	0.000	2	124.5180	0.000	2	124.8611	0.326	7	125.0679	0.545	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]N[5])(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]N[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	O(C[5]C[3,5]C[5])	125.0935	0.457	2	124.9984	0.406	5	124.8611	0.326	7	125.0679	0.545	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]N[5])(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]N[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[3,5]C[5])	124.9350	0.832	3	124.9984	0.406	5	124.8611	0.326	7	125.0679	0.545	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]CH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]CH)(O){3|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]C[3,5]C[5])	126.2320	0.000	1	126.2320	0.000	1	126.2320	0.000	1	125.0679	0.545	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-4:O-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(O)	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(O){1|C<3>,5|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O){1|C<3>,2|H<1>}	O(C[5]C[3,5]C[5])	126.0020	0.000	1	126.0020	0.000	1	126.0020	0.000	1	125.0679	0.545	10	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[3,5]-4:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]Si)2(O)	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3)	O(C[5]C[3,5]2)	C[5](C[3,5]C[3,5,6]C[3,6]Si)2(O){2|C<3>,4|H<1>}	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[3,5]2)	124.1990	0.105	2	124.1990	0.011	2	124.1990	0.011	2	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5,6]HH)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5,6]HH)(O){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[3,5]C[5])	124.9150	0.328	2	124.9150	0.108	2	125.5155	0.518	4	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5]HH)(O)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3,6]S)(C[5]C[5]HH)(O){2|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	O(C[5]C[3,5]C[5])	126.1160	0.072	2	126.1160	0.005	2	125.5155	0.518	4	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:P-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]P)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]P)(C[5]C[5]HH)(O){2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O){4|H<1>}	O(C[5]C[3,5]C[5])	125.1910	0.000	1	125.1910	0.000	1	125.1910	0.000	1	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){1|Br<1>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(C[5]C[3,5]C[5])	125.7800	0.791	2	125.7800	0.625	2	125.5648	0.208	6	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(C[5]C[3,5]C[5])	125.5930	0.000	1	125.5930	0.000	1	125.5648	0.208	6	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(C[5]C[3,5]C[5])	125.3170	0.000	1	125.3170	0.000	1	125.5648	0.208	6	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-4:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(O){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(C[5]C[3,5]C[5])	125.4595	0.489	2	125.4595	0.239	2	125.5648	0.208	6	125.3108	0.471	13	126.9390	2.590	221	126.9684	2.706	235
818	486	863	0:SP2_SP2_SP3	C[5]	C[3,5]	O	4:4:1:	4:4:4:3:	3:	C[3,5]-4:C[5,6]-4:O-1:	C[3,5]-4:C[3,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]2C[5])(C[5,6]C[5,6]C[6]C)(O)	C[3,5](C[3,5]C[3,5]C[5]H)2(C[5]C[5,6]HH)(C[5]C[5,6]O)	O(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]2C[5])(C[5,6]C[5,6]C[6]C)(O){4|C<4>,7|H<1>}	C[3,5](C[3,5]C[3,5]C[5]H)2(C[5]C[5,6]HH)(C[5]C[5,6]O){4|C<4>,5|H<1>}	O(C[5]C[3,5]C[5,6])	125.9600	0.000	1	125.9600	0.000	1	125.9600	0.000	1	125.9600	0.000	1	126.9390	2.590	221	126.9684	2.706	235
818	486	893	0:SP2_SP2_SP3	C[5]	C[3,5,5]	O	4:3:2:	4:4:4:3:	3:3:	C[3,5,5]-4:C[5,6]-3:O-2:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[5]-3:C-3:	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5,6]C[5,6]C[6])(OC)	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)	O(C[5]C[3,5,5]C[5,6])(CC[6a]O)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5,6]C[5,6]C[6])(OC){4|C<4>,7|H<1>}	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O){3|H<1>,4|C<4>}	O(C[5]C[3,5,5]C[5,6])(CC[6a]O)	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1
818	486	899	0:SP2_SP-NON_SP3	C[5]	C[3,5]	C	4:4:1:	4:4:3:1:	3:	C[3,5]-4:C[5,6]-4:C-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(C)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(C){1|C<3>,2|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[3,5]C[5,6])	128.9070	0.000	1	128.9070	0.000	1	128.9070	0.000	1	128.9070	0.000	1	128.9070	0.000	1	128.9070	0.000	1
818	486	909	0:SP2_SP2_SP3	C[5]	C[3,5]	S	4:2:2:	4:4:3:3:	3:4:	C[3,5]-4:N[5]-2:S-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:C-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5])(SC)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O)	S(C[5]C[3,5]N[5])(CH3)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5])(SC){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O){2|H<1>}	S(C[5]C[3,5]N[5])(CH3)	117.9265	0.975	2	117.9265	0.951	2	117.9265	0.951	2	117.9265	0.951	2	117.9265	0.951	2	117.9265	0.951	2
818	486	930	0:SP2_SP2_SP3	C[5,5]	C[3,5,5]	C	4:4:3:	4:4:3:1:	3:4:4:	C[3,5,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-1:	C[5,5]-3:C-4:C-4:	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC)	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C(C[5,5]C[3,5,5]2)(CH3)2	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC){4|C<3>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	C(C[5,5]C[3,5,5]2)(CH3)2	129.4693	0.560	6	129.4693	0.313	6	129.4693	0.313	6	129.4693	0.313	6	129.4693	0.313	6	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5,6]	C[3,5,6]	C	4:4:3:	4:4:3:1:	3:3:3:	C[3,5,6]-4:C[5,6,6]-4:C-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C(C[5,6]C[3,5,6]C[5,6,6])(C[6a]C[6a]2)2	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2){3|C<3>,3|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H){2|C<3>,3|H<1>}	C(C[5,6]C[3,5,6]C[5,6,6])(C[6a]C[6a]2)2	127.6330	0.314	2	127.6330	0.099	2	127.6330	0.099	2	127.6330	0.099	2	127.6330	0.099	2	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5,5]	C	4:3:3:	4:4:3:4:	3:1:1:	C[3,5,5]-4:C[5,5]-3:C-3:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[5]-3:H-1:H-1:	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(CHH)	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]C)(C[5]C[5]HH)	C(C[5]C[3,5,5]C[5,5])(H)2	C[5](C[3,5,5]C[3,5,5]C[3]C[5])(C[5,5]C[5,5]C[5])(CHH){2|Br<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]C)(C[5]C[5]HH){2|C<4>,4|H<1>}	C(C[5]C[3,5,5]C[5,5])(H)2	126.6970	0.000	1	126.6970	0.000	1	126.6970	0.000	1	126.6970	0.000	1	126.6970	0.000	1	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5,6]	C	4:4:3:	4:4:2:3:	3:1:1:	C[3,5,6]-4:C[5]-4:C-3:	C[3,6]-4:C[5,6]-4:O[3]-2:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]O[5]HH)(CHH)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[6]O[5]O)(O[3]C[3,6])(C[5]C[5]C)	C(C[5]C[3,5,6]C[5])(H)2	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]O[5]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[6]O[5]O)(O[3]C[3,6])(C[5]C[5]C){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[3,5,6]C[5])(H)2	125.7180	0.000	1	125.7180	0.000	1	125.7180	0.000	1	125.7180	0.000	1	125.2300	0.476	2	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5,6]	C	4:4:3:	4:4:3:3:	3:2:1:	C[3,5,6]-4:P[5]-4:C-3:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[5]-3:O-2:O-1:	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O)	C(C[5]C[3,5,6]P[5])(OC)(O)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO){2|C<4>,2|O<2>,3|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	C(C[5]C[3,5,6]P[5])(OC)(O)	124.7420	0.000	1	124.7420	0.000	1	124.7420	0.000	1	124.7420	0.000	1	125.2300	0.476	2	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:2:3:	4:4:3:3:	3:2:1:	C[3,5]-4:N[5]-2:C-3:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[3,5]N[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO){1|H<1>,1|O<1>,2|C<2>,2|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	C(C[5]C[3,5]N[5])(OC)(O)	125.8080	0.000	1	125.8080	0.000	1	125.8080	0.000	1	125.8080	0.000	1	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:3:3:	4:2:3:1:	3:1:1:	C[3,5]-4:N[5]-3:C-3:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH)	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H)	C(C[5]C[3,5]N[5])(H)2	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[3,5]N[5])(H)2	125.9060	0.000	1	125.9060	0.000	1	125.9060	0.000	1	125.9060	0.000	1	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:3:3:	4:4:3:3:	3:2:1:	C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C(C[5]C[3,5]C[5])(OH)(O)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	C(C[5]C[3,5]C[5])(OH)(O)	121.4140	0.000	1	121.4140	0.000	1	121.4140	0.000	1	121.4140	0.000	1	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:3:3:	4:4:3:3:	3:3:1:	C[3,5]-4:C[5]-3:C-3:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[5]-3:C-3:H-1:	C[5](C[3,5]C[3]C[5]N[3])(C[5]N[5]O)(CCH)	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C)	C(C[5]C[3,5]C[5])(COO)(H)	C[5](C[3,5]C[3]C[5]N[3])(C[5]N[5]O)(CCH){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[3,5]C[5])(COO)(H)	130.2580	0.000	1	130.2580	0.000	1	130.2580	0.000	1	130.2580	0.000	1	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:3:3:	4:4:4:3:	3:2:1:	C[3,5]-4:C[5]-3:C-3:	C[5]-4:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO)	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C)	C(C[5]C[3,5]C[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO){2|C<3>,4|H<1>}	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C){1|C<4>,4|C<3>}	C(C[5]C[3,5]C[5])(OC)(O)	124.3600	0.000	1	124.3600	0.000	1	124.3600	0.000	1	124.3600	0.000	1	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]2H)(CHH)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]2H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C(C[5]C[3,5]C[5,6])(H)2	126.9430	0.000	1	126.9430	0.000	1	127.3614	0.264	9	127.1694	0.604	10	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C(C[5]C[3,5]C[5,6])(H)2	127.7650	0.291	2	127.4137	0.274	8	127.3614	0.264	9	127.1694	0.604	10	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,2|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C(C[5]C[3,5]C[5,6])(H)2	127.5150	0.135	5	127.4137	0.274	8	127.3614	0.264	9	127.1694	0.604	10	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|O<2>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C(C[5]C[3,5]C[5,6])(H)2	126.2050	0.000	1	127.4137	0.274	8	127.3614	0.264	9	127.1694	0.604	10	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(CHH)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C(C[5]C[3,5]C[5])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(CHH){2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	C(C[5]C[3,5]C[5])(H)2	125.4410	0.000	1	125.4410	0.000	1	125.4410	0.000	1	127.1694	0.604	10	126.5091	3.902	16	127.1624	4.137	27
818	486	930	0:SP2_SP2_SP3	C[5]	C[3,5]	C	4:4:3:	4:4:3:4:	3:3:1:	C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CC[6a]H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	C(C[5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CC[6a]H){2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3){2|C<3>,2|H<1>}	C(C[5]C[3,5]C[5])(C[6a]C[6a]2)(H)	124.7060	0.000	1	124.7060	0.000	1	124.7060	0.000	1	124.7060	0.000	1	126.5091	3.902	16	127.1624	4.137	27
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	3:4:4:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(NS)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N)	N(C[5]C[3,5]N[5])(SC[6a]OO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(NS){3|C<3>,3|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	N(C[5]C[3,5]N[5])(SC[6a]OO)	135.1430	0.000	1	135.1430	0.000	1	128.4195	90.411	2	128.4195	90.411	2	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	3:4:4:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(NS)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N)	N(C[5]C[3,5]N[5])(SO3)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(NS){2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N){2|C<3>,2|H<1>}	N(C[5]C[3,5]N[5])(SO3)	121.6960	0.000	1	121.6960	0.000	1	128.4195	90.411	2	128.4195	90.411	2	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	4:3:4:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[5]-3:S-4:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(NS)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N)	N(C[5]C[3,5]N[5])(SC[6a]OO)	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(NS){1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N){1|C<4>,3|H<1>,4|C<3>}	N(C[5]C[3,5]N[5])(SC[6a]OO)	119.1130	0.000	1	119.1130	0.000	1	119.1130	0.000	1	119.1130	0.000	1	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	4:4:3:3:	3:3:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(NC[6a])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N)	N(C[5]C[3,5]N[5])(C[6a]C[6a]2)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(NC[6a]){2|C<3>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N){1|S<4>,2|C<3>,4|H<1>}	N(C[5]C[3,5]N[5])(C[6a]C[6a]2)	131.1110	0.000	1	131.1110	0.000	1	131.1110	0.000	1	131.1110	0.000	1	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	4:4:3:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[3,5]C[3,5,5]C[3,5]C)(N[5]C[5,5]C)(NS)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	N(C[5]C[3,5]N[5])(SC[6a]OO)	C[5](C[3,5]C[3,5,5]C[3,5]C)(N[5]C[5,5]C)(NS){2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	N(C[5]C[3,5]N[5])(SC[6a]OO)	131.8270	0.000	1	131.8270	0.000	1	131.8270	0.000	1	130.5378	1.121	5	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	4:4:3:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]C)(NS)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	N(C[5]C[3,5]N[5])(SC[6a]OO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]C)(NS){2|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	N(C[5]C[3,5]N[5])(SC[6a]OO)	130.8330	0.065	2	130.8330	0.004	2	130.8330	0.004	2	130.5378	1.121	5	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	4:4:3:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:P-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NP)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	N(C[5]C[3,5]N[5])(PO3)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NP){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	N(C[5]C[3,5]N[5])(PO3)	130.2600	0.000	1	130.2600	0.000	1	130.2600	0.000	1	130.5378	1.121	5	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:3:2:	4:4:3:3:	3:4:	C[3,5]-4:N[5]-3:N-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NS)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	N(C[5]C[3,5]N[5])(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(NS){5|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	N(C[5]C[3,5]N[5])(SC[6a]OO)	128.9360	0.000	1	128.9360	0.000	1	128.9360	0.000	1	130.5378	1.121	5	127.9743	31.138	10	127.9743	31.138	10
818	486	941	0:SP2_SP2_SP3	C[5]	C[3,5]	N	4:4:2:	4:4:3:4:	3:2:	C[3,5]-4:C[5]-4:N-2:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5]-3:O-2:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(NO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	N(C[5]C[3,5]C[5])(OC)	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5]HH)(NO){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO){4|H<1>}	N(C[5]C[3,5]C[5])(OC)	119.9910	0.000	1	119.9910	0.000	1	119.9910	0.000	1	119.9910	0.000	1	127.9743	31.138	10	127.9743	31.138	10
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	3:4:1:	4:4:3:1:	3:	C[5,6]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	H(C[5]C[3,5]C[5,6])	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H){2|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5]C[3,5]C[5,6])	124.1800	0.243	2	124.1800	0.059	2	124.2630	0.050	3	124.2630	0.050	3	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	3:4:1:	4:4:3:1:	3:	C[5,6]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H)	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	H(C[5]C[3,5]C[5,6])	C[5](C[5,6]C[6,6a]C[5,6])(C[3,5]C[3,5]C[3]H)(H){1|C<4>,3|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[5]C[3,5]C[5,6])	124.4290	0.000	1	124.4290	0.000	1	124.2630	0.050	3	124.2630	0.050	3	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	3:4:4:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,6]-4:C[3,6]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,6]2)(C[5]C[5,6a]C[6a])(H)	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[5,6a]C[3,6]2)(C[5]C[5,6a]C[6a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<2>}	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H){1|N<2>,4|C<3>,4|H<1>}	H(C[5]C[3,5]C[5])	122.0560	0.638	2	122.0560	0.407	2	122.0560	0.407	2	123.4013	2.600	4	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	3:4:4:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]H){1|Br<1>,1|C<2>,2|C<3>}	H(C[5]C[3,5]C[5])	125.0240	0.000	1	125.0240	0.000	1	124.7465	0.154	2	123.4013	2.600	4	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	3:4:4:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H)	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[5,6a]C[3]2)(C[5]C[5,6a]C)(H){2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H){1|C<4>,3|C<3>}	H(C[5]C[3,5]C[5])	124.4690	0.000	1	124.4690	0.000	1	124.7465	0.154	2	123.4013	2.600	4	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:3:2:2:	3:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[5]-3:O[3]-2:O[5]-2:	C[5]-3:	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H)	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5])	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3]O[3]O[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>}	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5]){1|H<1>,1|O<1>}	H(C[5]C[3,5]C[5])	125.8420	0.000	1	125.8420	0.000	1	125.8420	0.000	1	125.8420	0.000	1	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5,6]C[3,5,5]H)(C[5]C[5,5]H)(H)	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5,6]C[3,5,5]H)(C[5]C[5,5]H)(H){1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H){4|C<4>,4|H<1>}	H(C[5]C[3,5]C[5])	123.7295	0.087	2	123.7295	0.008	2	123.7295	0.008	2	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5,5,6]O)(H)	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5,5,6]O)(H){2|H<1>,3|C<4>}	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	H(C[5]C[3,5]C[5])	125.2185	0.009	2	125.2185	0.000	2	125.2185	0.000	2	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]C)(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5]C[3,5]C[5])	124.2250	0.000	1	124.2250	0.000	1	124.2307	8.535	3	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]H)(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]C[5,5]H)(H){1|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H){1|H<1>,3|C<3>}	H(C[5]C[3,5]C[5])	127.1550	0.000	1	127.1550	0.000	1	124.2307	8.535	3	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]P[5,5]C[6a])(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5]P[5,5]C[6a])(H){1|Se<1>,6|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	H(C[5]C[3,5]C[5])	121.3120	0.000	1	121.3120	0.000	1	124.2307	8.535	3	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[3,5]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[5]C[3,5]C[5])	124.0630	0.000	1	124.0630	0.000	1	122.7125	3.648	2	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]H)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]H)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H){1|C<3>,1|H<1>}	H(C[5]C[3,5]C[5])	121.3620	0.000	1	121.3620	0.000	1	122.7125	3.648	2	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:1:	3:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]H)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]H)(C[5]O[5]H)(H){1|H<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	H(C[5]C[3,5]C[5])	126.0830	0.000	1	126.0830	0.000	1	126.0830	0.000	1	124.2096	3.468	10	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]H)(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]H)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	H(C[5]C[3,5]C[5])	124.2620	0.000	1	124.2620	0.000	1	124.2620	0.000	1	124.7572	9.156	12	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H){1|Co<5>,1|C<3>,1|N<3>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	H(C[5]C[3,5]C[5])	126.4613	0.264	4	126.4613	0.070	4	126.4489	0.037	8	124.7572	9.156	12	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3,6]N[5])(C[5]C[5]H)(H){1|Fe<5>,1|C<3>,1|N<3>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	H(C[5]C[3,5]C[5])	126.4365	0.128	4	126.4365	0.016	4	126.4489	0.037	8	124.7572	9.156	12	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(H)	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(H){1|O<1>,6|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O){1|C<3>,2|H<1>}	H(C[5]C[3,5]C[5])	124.1220	0.000	1	124.1220	0.000	1	124.1220	0.000	1	124.7572	9.156	12	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:P[3,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]S[5])(H)	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]S[5]W)(C[6a]C[6a]2)(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]P[3,5]C[6a]C[3])(C[5]C[6a]S[5])(H){1|W<6>,6|C<3>}	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]S[5]W)(C[6a]C[6a]2)(C[5]C[5]H){2|H<1>,7|C<3>}	H(C[5]C[3,5]C[5])	118.5560	0.000	2	118.5560	0.000	2	118.5560	0.000	2	124.7572	9.156	12	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]C)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]C)(H){2|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	H(C[5]C[3,5]C[5])	123.6300	0.000	1	123.6300	0.000	1	123.6300	0.000	1	123.2728	0.402	5	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]2C)(C[5]C[5]C)(H)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]2C)(C[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[5]C[3,5]C[5])	122.6115	0.187	2	122.6115	0.035	2	122.6115	0.035	2	123.2728	0.402	5	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[6a]C[5])(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[6a]C[5])(H){1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	H(C[5]C[3,5]C[5])	123.5250	0.000	1	123.5250	0.000	1	123.5250	0.000	1	123.2728	0.402	5	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:3:4:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5,5]C)(H)	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]S)(C[5]C[5,5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	H(C[5]C[3,5]C[5])	123.9860	0.000	1	123.9860	0.000	1	123.9860	0.000	1	123.2728	0.402	5	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[3,5]H)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[3,5]H)(H){1|C<3>,1|C<4>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	H(C[5]C[3,5]C[5])	123.9660	0.000	1	123.9660	0.000	1	123.9660	0.000	1	123.9453	0.094	3	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(C[5]C[5]H)(H)	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[3]2C[5])(C[5]C[5]H)(H){1|C<3>,1|N<3>,6|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H){1|C<3>,2|H<1>}	H(C[5]C[3,5]C[5])	124.2410	0.000	1	124.2410	0.000	1	124.2410	0.000	1	123.9453	0.094	3	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C[5]-3:H-1:	C[5,5,6]-4:C[3]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](C[3,5]C[5,5,6]C[3]2)(C[5]C[5,5,6]H)(H)	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H)	H(C[5]C[3,5]C[5])	C[5](C[3,5]C[5,5,6]C[3]2)(C[5]C[5,5,6]H)(H){2|C<4>,6|H<1>}	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5]C[3,5]C[5])	123.6290	0.000	1	123.6290	0.000	1	123.6290	0.000	1	123.9453	0.094	3	123.8919	7.796	39	123.8919	7.796	39
818	486	951	0:SP2_SP-NON_SP3	C[5]	C[3,5]	H	4:3:1:	5:2:3:1:	3:	C[3,5]-4:N[5]-3:H-1:	C[3,5]-5:H[3]-2:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H)	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H)	H(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]H[3]H)(N[5]C[5]P)(H){3|H<1>}	C[3,5](C[3,5]C[5]H[3]HH)(H[3]C[3,5])(C[5]N[5]H)(H){1|H<1>,1|P<4>}	H(C[5]C[3,5]N[5])	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	123.8919	7.796	39	123.8919	7.796	39
818	486	955	5:SP2_SP3_SP3	C[5]	C[3,5,6]	P[5]	4:4:3:	4:4:3:3:	3:4:4:4:	C[3,5,6]-4:P[5]-4:C-3:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[5]-3:C[5]-4:C-4:C-4:	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O)	P[5](C[5]C[3,5,6]C)(C[5]C[3,5]HH)(CC3)2	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO){2|C<4>,2|O<2>,3|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	P[5](C[5]C[3,5,6]C)(C[5]C[3,5]HH)(CC3)2{1|C<3>,2|C<4>}	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1